Tc6BiO18

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685477 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tc6BiO18

MP-ID

mp-685477

Elements

Sites

Density

4.4228

g/cm³

Volume

814.70

Å³

Cell a

7.2651

Cell b

7.2660

Cell c

16.2458

α Angle

102.78

β Angle

102.73

γ Angle

90.03

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

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
11.47	7.7167	46.1	(0,0,2)
12.52	7.0688	36.1	(0,1,-1)
12.53	7.0666	37.0	(1,0,-1)
14.90	5.9439	25.2	(1,0,1)
14.91	5.9420	24.1	(0,1,1)
14.94	5.9284	99.6	(0,1,-2)
14.95	5.9255	100.0	(1,0,-2)
17.26	5.1391	18.7	(1,-1,0)
17.27	5.1359	1.1	(1,1,-1)
18.18	4.8791	15.3	(1,1,0)
18.23	4.8672	15.6	(1,1,-2)
18.89	4.6989	14.9	(0,1,-3)
18.89	4.6967	14.7	(1,0,-3)
20.76	4.2785	11.4	(1,-1,2)
20.77	4.2761	11.6	(1,-1,-2)
23.05	3.8583	11.0	(0,0,4)
23.57	3.7751	9.1	(1,0,3)
23.58	3.7738	9.9	(0,1,3)
24.44	3.6421	4.5	(1,1,2)
24.50	3.6330	1.1	(0,2,-1)
24.51	3.6325	1.4	(2,0,-1)
24.54	3.6273	10.6	(1,1,-4)
25.17	3.5385	7.8	(2,0,0)
25.17	3.5383	8.3	(0,2,0)

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Energy Properties

Formation Energy/atom

-1.76330

eV/atom

Energy/atom

-7.96798

eV/atom

Energy above Hull

0.0676

eV/atom

Uncorrected Energy

-7.4733

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.720

Element Family

Metalloid-Nonmetal

Solute Fraction

0.280

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7078

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8845

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.391%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6841

smaller = more stable mixing

VEC

4.280

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6443

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.570

Family

O-rich Multi-Component

Matrix Element

O · 0.720

Related Tasks

Related computation task IDs (2)

aaacbydy aaaefgxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685477

Reference Citation

The crystal structure and related material properties of Tc6BiO18 were obtained from the Materials Project database (MP-ID: mp-685477, 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_Tc6BiO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26508100
_cell_length_b   7.26599334
_cell_length_c   16.24580430
_cell_angle_alpha   102.77783733
_cell_angle_beta   102.72832921
_cell_angle_gamma   90.03478281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc6BiO18
_chemical_formula_sum   'Tc12 Bi2 O36'
_cell_volume   814.69536158
_cell_formula_units_Z   2
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
  Tc  Tc0  1  0.00655700  0.00813900  0.99800900  1.0
  Tc  Tc1  1  0.50326200  0.98257400  0.99811800  1.0
  Tc  Tc2  1  0.16438100  0.66574100  0.32777100  1.0
  Tc  Tc3  1  0.83406100  0.83384900  0.16405600  1.0
  Tc  Tc4  1  0.83382200  0.34699900  0.66536600  1.0
  Tc  Tc5  1  0.66713100  0.66002600  0.33230100  1.0
  Tc  Tc6  1  0.52309400  0.00140000  0.49990200  1.0
  Tc  Tc7  1  0.48872700  0.50070300  0.49769600  1.0
  Tc  Tc8  1  0.33886400  0.34116100  0.67148000  1.0
  Tc  Tc9  1  0.16064400  0.66515100  0.83413000  1.0
  Tc  Tc10  1  0.16227700  0.16495100  0.82882600  1.0
  Tc  Tc11  1  0.83275700  0.33178900  0.16883600  1.0
  Bi  Bi12  1  0.04958900  0.00420100  0.50206000  1.0
  Bi  Bi13  1  0.49933900  0.46218200  0.00170600  1.0
  O  O14  1  0.70207300  0.79425100  0.24870700  1.0
  O  O15  1  0.24816100  0.91445100  0.42035500  1.0
  O  O16  1  0.36289000  0.47733600  0.58275400  1.0
  O  O17  1  0.05414100  0.80430600  0.24977400  1.0
  O  O18  1  0.15423700  0.90625700  0.80517100  1.0
  O  O19  1  0.94508900  0.70098100  0.38765500  1.0
  O  O20  1  0.94683400  0.55718800  0.75021600  1.0
  O  O21  1  0.02176800  0.77501100  0.92194800  1.0
  O  O22  1  0.02371200  0.15077300  0.91886200  1.0
  O  O23  1  0.73117500  0.47431500  0.57971000  1.0
  O  O24  1  0.64699600  0.90842700  0.41312600  1.0
  O  O25  1  0.51530800  0.77726900  0.53412900  1.0
  O  O26  1  0.59971400  0.35352200  0.69944500  1.0
  O  O27  1  0.72659300  0.98263400  0.96569400  1.0
  O  O28  1  0.79674500  0.54856400  0.10832100  1.0
  O  O29  1  0.58839600  0.84510300  0.08407100  1.0
  O  O30  1  0.58491800  0.25206700  0.07884400  1.0
  O  O31  1  0.69616000  0.44285500  0.24913400  1.0
  O  O32  1  0.41636500  0.17920200  0.92042200  1.0
  O  O33  1  0.30079200  0.55227900  0.75205000  1.0
  O  O34  1  0.40401500  0.76454400  0.91501600  1.0
  O  O35  1  0.19663000  0.44200500  0.88932100  1.0
  O  O36  1  0.40002100  0.65059500  0.30027400  1.0
  O  O37  1  0.48391200  0.22717300  0.46603500  1.0
  O  O38  1  0.27510500  0.02073900  0.03249400  1.0
  O  O39  1  0.27415500  0.52738800  0.41618900  1.0
  O  O40  1  0.33093500  0.08868100  0.57991800  1.0
  O  O41  1  0.05210000  0.44624200  0.24826100  1.0
  O  O42  1  0.96991800  0.85105700  0.08296400  1.0
  O  O43  1  0.97025500  0.21545200  0.08322800  1.0
  O  O44  1  0.84066900  0.09817700  0.19930200  1.0
  O  O45  1  0.06299400  0.30115100  0.60955300  1.0
  O  O46  1  0.95272900  0.20216300  0.74710000  1.0
  O  O47  1  0.73598100  0.09500000  0.58651300  1.0
  O  O48  1  0.64358200  0.52974800  0.41943000  1.0
  O  O49  1  0.30916000  0.19250600  0.74921900  1.0

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