BTe2As

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631524 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BTe2As

MP-ID

mp-631524

Elements

Sites

Density

6.7140

g/cm³

Volume

84.32

Å³

Cell a

4.9221

Cell b

4.9221

Cell c

4.9221

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
22.12	4.0189	10.2	(1,1,1)
25.59	3.4805	29.7	(1,1,0)
36.51	2.4611	100.0	(2,1,1)
43.10	2.0988	5.5	(2,2,1)
45.12	2.0094	8.8	(2,2,2)
52.59	1.7402	17.2	(2,2,0)
57.73	1.5969	2.3	(3,2,2)
59.38	1.5565	11.6	(3,2,1)
65.72	1.4209	34.8	(3,3,2)
70.27	1.3396	1.7	(3,3,3)
77.58	1.2305	10.8	(4,2,2)
81.87	1.1766	1.7	(4,3,2)
83.29	1.1602	5.5	(4,3,3)
88.93	1.1006	15.8	(4,3,1)

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Energy Properties

Formation Energy/atom

1.14097

eV/atom

Energy/atom

-17.08111

eV/atom

Energy above Hull

1.2028

eV/atom

Uncorrected Energy

-3.2609

eV/atom

Volume/atom

21.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

65.801

GPa

G_VRH

8.576

GPa

Young's Modulus E

24.657

GPa

Poisson Ratio ν

0.438

Pugh Ratio K/G

7.673

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.356

Lame λ

60.084

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0497

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3560

Homogeneous Poisson ν

0.4380

Debye Temperature

437.7

Sound Velocity

1,285.9

m/s

Homogeneity

0.4380

Related Tasks

Related computation task IDs (5)

aaadobwt aaadtneu aaadyklx aaaetgsk aaafsnzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631524

Reference Citation

The crystal structure and related material properties of BTe2As were obtained from the Materials Project database (MP-ID: mp-631524, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92211091
_cell_length_b   4.92211091
_cell_length_c   4.92211091
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTe2As
_chemical_formula_sum   'B1 Te2 As1'
_cell_volume   84.32166776
_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
  B  B0  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te1  1  0.25000000  0.25000000  0.25000000  1.0
  Te  Te2  1  0.75000000  0.75000000  0.75000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0

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