Nb16Tl16O53

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-863389 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Nb16Tl16O53

MP-ID

mp-863389

Elements

Sites

Density

7.4272

g/cm³

Volume

1,253.05

Å³

Cell a

13.2053

Cell b

13.2053

Cell c

13.2053

α Angle

131.82

β Angle

131.82

γ Angle

70.51

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.23	6.2244	8.7	(2,0,-1)
27.43	3.2511	2.6	(3,3,-4)
27.44	3.2503	5.2	(3,-1,-2)
28.68	3.1122	100.0	(4,0,-2)
33.23	2.6958	12.8	(4,4,-4)
33.24	2.6950	25.6	(2,-2,2)
36.32	2.4734	6.6	(5,1,-4)
36.33	2.4731	3.3	(4,-2,-1)
43.62	2.0752	1.8	(5,5,-6)
43.63	2.0746	3.5	(4,-2,-3)
47.72	1.9059	27.8	(6,2,-6)
47.73	1.9056	13.9	(4,-4,0)
50.05	1.8225	1.3	(7,3,-6)
50.06	1.8223	1.3	(6,0,-5)
50.06	1.8221	1.3	(5,-3,-2)
56.62	1.6255	14.7	(6,6,-8)
56.64	1.6252	29.4	(6,-2,-4)
59.40	1.5561	12.5	(8,0,-4)
69.77	1.3479	2.2	(8,8,-8)
69.80	1.3475	4.4	(4,-4,4)
71.66	1.3170	1.1	(8,-2,-5)
77.12	1.2367	11.7	(10,2,-8)
77.14	1.2366	5.9	(8,-4,-2)
79.51	1.2055	5.3	(10,6,-10)

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Energy Properties

Formation Energy/atom

-2.36416

eV/atom

Energy/atom

-7.79718

eV/atom

Energy above Hull

0.0097

eV/atom

Uncorrected Energy

-7.3688

eV/atom

Volume/atom

14.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.9926

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.624

Element Family

Metalloid-Nonmetal

Solute Fraction

0.376

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9233

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6760

J/mol·K

Ω Parameter

1.8270

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8867

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.775

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8404

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.545

Family

O-rich Multi-Component

Matrix Element

O · 0.624

Related Tasks

Related computation task IDs (2)

aaabxzhd aaaebgyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863389

Reference Citation

The crystal structure and related material properties of Nb16Tl16O53 were obtained from the Materials Project database (MP-ID: mp-863389, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Nb16Tl16O53
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.20524997
_cell_length_b   13.20524997
_cell_length_c   13.20524997
_cell_angle_alpha   131.82098727
_cell_angle_beta   131.82098727
_cell_angle_gamma   70.51190539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb16Tl16O53
_chemical_formula_sum   'Nb16 Tl16 O53'
_cell_volume   1253.04680888
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nb  Nb0  1  0.56329500  0.81176500  0.50055100  1.0
  Nb  Nb1  1  0.31121500  0.06274400  0.49944900  1.0
  Nb  Nb2  1  0.06274400  0.31121500  0.49944900  1.0
  Nb  Nb3  1  0.81176500  0.56329500  0.50055100  1.0
  Nb  Nb4  1  0.93939300  0.93939300  0.25186700  1.0
  Nb  Nb5  1  0.68752600  0.68752600  0.74813300  1.0
  Nb  Nb6  1  0.18817500  0.18817500  0.75254300  1.0
  Nb  Nb7  1  0.43563300  0.43563300  0.24745700  1.0
  Nb  Nb8  1  0.56436700  0.81182500  0.00000000  1.0
  Nb  Nb9  1  0.81182500  0.56436700  0.00000000  1.0
  Nb  Nb10  1  0.31247400  0.06060700  0.00000000  1.0
  Nb  Nb11  1  0.06060700  0.31247400  0.00000000  1.0
  Nb  Nb12  1  0.18823500  0.68878500  0.75153000  1.0
  Nb  Nb13  1  0.68878500  0.18823500  0.75153000  1.0
  Nb  Nb14  1  0.43670500  0.93725600  0.24847000  1.0
  Nb  Nb15  1  0.93725600  0.43670500  0.24847000  1.0
  Tl  Tl16  1  0.56540200  0.31729000  0.00000000  1.0
  Tl  Tl17  1  0.06253100  0.81322900  0.00000000  1.0
  Tl  Tl18  1  0.81322900  0.06253100  0.00000000  1.0
  Tl  Tl19  1  0.31729000  0.56540200  0.00000000  1.0
  Tl  Tl20  1  0.92910600  0.43261200  0.73934100  1.0
  Tl  Tl21  1  0.18976600  0.69327100  0.26065900  1.0
  Tl  Tl22  1  0.69327100  0.18976600  0.26065900  1.0
  Tl  Tl23  1  0.43261200  0.92910600  0.73934100  1.0
  Tl  Tl24  1  0.56738800  0.30672900  0.49649400  1.0
  Tl  Tl25  1  0.07089400  0.81023400  0.50350600  1.0
  Tl  Tl26  1  0.30672900  0.56738800  0.49649400  1.0
  Tl  Tl27  1  0.81023400  0.07089400  0.50350600  1.0
  Tl  Tl28  1  0.43459800  0.43459800  0.75188800  1.0
  Tl  Tl29  1  0.18677100  0.18677100  0.24930100  1.0
  Tl  Tl30  1  0.68271000  0.68271000  0.24811200  1.0
  Tl  Tl31  1  0.93746900  0.93746900  0.75069900  1.0
  O  O32  1  0.91072100  0.41072100  0.50000000  1.0
  O  O33  1  0.41072100  0.91072100  0.50000000  1.0
  O  O34  1  0.62786300  0.81596800  0.69166800  1.0
  O  O35  1  0.81596800  0.62786300  0.69166800  1.0
  O  O36  1  0.44442500  0.62763100  0.32032100  1.0
  O  O37  1  0.64389000  0.12155800  0.00000000  1.0
  O  O38  1  0.93619400  0.12430000  0.30833200  1.0
  O  O39  1  0.30731100  0.12410400  0.67967900  1.0
  O  O40  1  0.62763100  0.44442500  0.32032100  1.0
  O  O41  1  0.12155800  0.64389000  0.00000000  1.0
  O  O42  1  0.12430000  0.93619400  0.30833200  1.0
  O  O43  1  0.12410400  0.30731100  0.67967900  1.0
  O  O44  1  0.85359100  0.85359100  0.00000000  1.0
  O  O45  1  0.34341900  0.34341900  0.00000000  1.0
  O  O46  1  0.53657200  0.53657200  0.50354600  1.0
  O  O47  1  0.03302600  0.03302600  0.49645400  1.0
  O  O48  1  0.43046600  0.25025200  0.18205400  1.0
  O  O49  1  0.75158800  0.56953400  0.81978600  1.0
  O  O50  1  0.56953400  0.75158800  0.81978600  1.0
  O  O51  1  0.06819800  0.24841200  0.81794600  1.0
  O  O52  1  0.74974800  0.93180200  0.18021400  1.0
  O  O53  1  0.93180200  0.74974800  0.18021400  1.0
  O  O54  1  0.25025200  0.43046600  0.18205400  1.0
  O  O55  1  0.24841200  0.06819800  0.81794600  1.0
  O  O56  1  0.96697400  0.46342800  0.00000000  1.0
  O  O57  1  0.46342800  0.96697400  0.00000000  1.0
  O  O58  1  0.14640900  0.14640900  0.00000000  1.0
  O  O59  1  0.65658100  0.65658100  0.00000000  1.0
  O  O60  1  0.18403200  0.87570000  0.81189400  1.0
  O  O61  1  0.69268900  0.37236900  0.81679300  1.0
  O  O62  1  0.35611000  0.35611000  0.47766800  1.0
  O  O63  1  0.55557500  0.87589600  0.18320700  1.0
  O  O64  1  0.87570000  0.18403200  0.81189400  1.0
  O  O65  1  0.37236900  0.69268900  0.81679300  1.0
  O  O66  1  0.87844200  0.87844200  0.52233200  1.0
  O  O67  1  0.87589600  0.55557500  0.18320700  1.0
  O  O68  1  0.37213700  0.06380600  0.18810600  1.0
  O  O69  1  0.06380600  0.37213700  0.18810600  1.0
  O  O70  1  0.08927900  0.58927900  0.50000000  1.0
  O  O71  1  0.58927900  0.08927900  0.50000000  1.0
  O  O72  1  0.78116500  0.27846400  0.00000000  1.0
  O  O73  1  0.27846400  0.78116500  0.00000000  1.0
  O  O74  1  0.50000000  0.18031500  0.68031500  1.0
  O  O75  1  0.00000000  0.70721000  0.70721000  1.0
  O  O76  1  0.70721000  0.00000000  0.70721000  1.0
  O  O77  1  0.29279000  0.00000000  0.29279000  1.0
  O  O78  1  0.18031500  0.50000000  0.68031500  1.0
  O  O79  1  0.50000000  0.81968500  0.31968500  1.0
  O  O80  1  0.00000000  0.00000000  0.00000000  1.0
  O  O81  1  0.81968500  0.50000000  0.31968500  1.0
  O  O82  1  0.00000000  0.29279000  0.29279000  1.0
  O  O83  1  0.72153600  0.72153600  0.50270100  1.0
  O  O84  1  0.21883500  0.21883500  0.49729900  1.0

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