Ba6Li2Ti7Nb9O42

High-Entropy Materials HEA

MP-ID: mp-773084 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ba6Li2Ti7Nb9O42

MP-ID

mp-773084

Elements

Sites

Density

5.0175

g/cm³

Volume

887.30

Å³

Cell a

9.3153

Cell b

9.3153

Cell c

11.7916

α Angle

89.96

β Angle

89.96

γ Angle

119.87

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

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
10.95	8.0779	1.2	(1,0,-1,0)
10.97	8.0620	1.1	(1,-1,0,0)
15.03	5.8958	8.1	(0,0,0,2)
18.62	4.7652	4.4	(1,0,-1,2)
18.64	4.7594	4.5	(1,0,-1,-2)
18.65	4.7590	1.2	(1,-1,0,2)
19.02	4.6668	3.8	(1,1,-2,0)
19.05	4.6576	12.5	(2,-1,-1,0)
20.46	4.3416	2.8	(1,1,-2,1)
20.48	4.3371	8.2	(1,1,-2,-1)
20.50	4.3330	9.1	(2,-1,-1,1)
20.51	4.3309	10.2	(2,-1,-1,-1)
22.05	4.0310	3.3	(2,-2,0,0)
24.31	3.6619	26.2	(1,1,-2,2)
24.34	3.6566	30.7	(1,1,-2,-2)
24.35	3.6561	66.1	(2,-1,-1,2)
24.36	3.6535	42.8	(2,-1,-1,-2)
26.74	3.3341	71.1	(2,0,-2,2)
26.77	3.3301	69.0	(2,0,-2,-2)
26.79	3.3276	78.2	(2,-2,0,2)
29.23	3.0549	28.3	(2,1,-3,0)
29.28	3.0506	22.1	(3,-1,-2,0)
29.30	3.0480	27.8	(3,-2,-1,0)
29.69	3.0085	53.0	(1,1,-2,3)

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Energy Properties

Formation Energy/atom

-3.26755

eV/atom

Energy/atom

-8.86340

eV/atom

Energy above Hull

0.0128

eV/atom

Uncorrected Energy

-8.4262

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.1768

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1212

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3220

J/mol·K

Ω Parameter

0.1246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0214

smaller = more stable mixing

VEC

3.864

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6967

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773084

Reference Citation

The crystal structure and related material properties of Ba6Li2Ti7Nb9O42 were obtained from the Materials Project database (MP-ID: mp-773084, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ba6Li2Ti7Nb9O42
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31530161
_cell_length_b   9.31530161
_cell_length_c   11.79164099
_cell_angle_alpha   89.95738506
_cell_angle_beta   89.95738506
_cell_angle_gamma   119.86934410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Li2Ti7Nb9O42
_chemical_formula_sum   'Ba6 Li2 Ti7 Nb9 O42'
_cell_volume   887.29599406
_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
  Ba  Ba0  1  0.40286000  0.40286000  0.75462300  1.0
  Ba  Ba1  1  0.58878700  0.58878700  0.24819800  1.0
  Ba  Ba2  1  0.59353300  0.99973200  0.75402100  1.0
  Ba  Ba3  1  0.40472300  0.00472000  0.24978000  1.0
  Ba  Ba4  1  0.00472000  0.40472300  0.24978000  1.0
  Ba  Ba5  1  0.99973200  0.59353300  0.75402100  1.0
  Li  Li6  1  0.99947200  0.99947200  0.76553500  1.0
  Li  Li7  1  0.00504800  0.00504800  0.25771900  1.0
  Ti  Ti8  1  0.25224300  0.25224300  0.08810400  1.0
  Ti  Ti9  1  0.24925300  0.24925300  0.40525900  1.0
  Ti  Ti10  1  0.75023900  0.75023900  0.91058400  1.0
  Ti  Ti11  1  0.75038400  0.99920000  0.40975600  1.0
  Ti  Ti12  1  0.00347400  0.25009900  0.91344800  1.0
  Ti  Ti13  1  0.25009900  0.00347400  0.91344800  1.0
  Ti  Ti14  1  0.99920000  0.75038400  0.40975600  1.0
  Nb  Nb15  1  0.74647400  0.74647400  0.58953900  1.0
  Nb  Nb16  1  0.33314500  0.66252200  0.99454200  1.0
  Nb  Nb17  1  0.33319200  0.66698900  0.49147900  1.0
  Nb  Nb18  1  0.75011000  0.00149200  0.08879500  1.0
  Nb  Nb19  1  0.00136100  0.25219300  0.59017800  1.0
  Nb  Nb20  1  0.25219300  0.00136100  0.59017800  1.0
  Nb  Nb21  1  0.66252200  0.33314500  0.99454200  1.0
  Nb  Nb22  1  0.66698900  0.33319200  0.49147900  1.0
  Nb  Nb23  1  0.00149200  0.75011000  0.08879500  1.0
  O  O24  1  0.19933700  0.19933700  0.92609800  1.0
  O  O25  1  0.20429800  0.20429800  0.57414500  1.0
  O  O26  1  0.20684800  0.20684800  0.24874500  1.0
  O  O27  1  0.31147600  0.47993400  0.39870700  1.0
  O  O28  1  0.31319300  0.48025100  0.09805600  1.0
  O  O29  1  0.79836000  0.79836000  0.75039800  1.0
  O  O30  1  0.79954100  0.79954100  0.42332300  1.0
  O  O31  1  0.79473400  0.79473400  0.07489000  1.0
  O  O32  1  0.16765700  0.48024200  0.89730800  1.0
  O  O33  1  0.16842200  0.48415000  0.60160200  1.0
  O  O34  1  0.52068600  0.68868400  0.89897300  1.0
  O  O35  1  0.51521700  0.68419100  0.60176100  1.0
  O  O36  1  0.51616200  0.83057100  0.10114900  1.0
  O  O37  1  0.52065300  0.83261800  0.39900200  1.0
  O  O38  1  0.16704700  0.68823400  0.39895600  1.0
  O  O39  1  0.16807700  0.68269200  0.10291800  1.0
  O  O40  1  0.80254500  0.99942700  0.92337500  1.0
  O  O41  1  0.79528100  0.00008600  0.57432900  1.0
  O  O42  1  0.80012700  0.00047200  0.25041300  1.0
  O  O43  1  0.31062900  0.83246200  0.90277600  1.0
  O  O44  1  0.31525000  0.83136900  0.60136700  1.0
  O  O45  1  0.00024300  0.19879200  0.42322400  1.0
  O  O46  1  0.00019100  0.20300100  0.07482200  1.0
  O  O47  1  0.00152100  0.20192100  0.75073600  1.0
  O  O48  1  0.68269200  0.16807700  0.10291800  1.0
  O  O49  1  0.68823400  0.16704700  0.39895600  1.0
  O  O50  1  0.20192100  0.00152100  0.75073600  1.0
  O  O51  1  0.19879200  0.00024300  0.42322400  1.0
  O  O52  1  0.20300100  0.00019100  0.07482200  1.0
  O  O53  1  0.83246200  0.31062900  0.90277600  1.0
  O  O54  1  0.83136900  0.31525000  0.60136700  1.0
  O  O55  1  0.48415000  0.16842200  0.60160200  1.0
  O  O56  1  0.48024200  0.16765700  0.89730800  1.0
  O  O57  1  0.47993400  0.31147600  0.39870700  1.0
  O  O58  1  0.48025100  0.31319300  0.09805600  1.0
  O  O59  1  0.83261800  0.52065300  0.39900200  1.0
  O  O60  1  0.83057100  0.51616200  0.10114900  1.0
  O  O61  1  0.68419100  0.51521700  0.60176100  1.0
  O  O62  1  0.68868300  0.52068600  0.89897300  1.0
  O  O63  1  0.00047200  0.80012700  0.25041300  1.0
  O  O64  1  0.00008600  0.79528100  0.57432900  1.0
  O  O65  1  0.99942700  0.80254500  0.92337500  1.0

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