ThBiTe

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1019362 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ThBiTe

MP-ID

mp-1019362

Elements

Sites

Density

9.9530

g/cm³

Volume

189.73

Å³

Cell a

4.5405

Cell b

4.5405

Cell c

9.2031

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.61	9.2031	19.0	(0,0,1)
21.83	4.0719	26.6	(1,0,1)
27.60	3.2320	3.8	(1,0,2)
27.79	3.2106	9.0	(1,1,0)
29.11	3.0677	31.3	(0,0,3)
29.47	3.0315	80.9	(1,1,1)
34.05	2.6331	100.0	(1,1,2)
35.31	2.5419	38.4	(1,0,3)
39.15	2.3008	7.0	(0,0,4)
39.70	2.2703	54.5	(2,0,0)
40.94	2.2042	2.8	(2,0,1)
44.13	2.0523	2.5	(1,0,4)
45.76	1.9829	8.3	(2,1,1)
48.69	1.8702	3.8	(1,1,4)
49.04	1.8577	1.4	(2,1,2)
49.98	1.8249	28.8	(2,0,3)
53.74	1.7058	11.3	(1,0,5)
54.17	1.6932	23.0	(2,1,3)
56.99	1.6160	9.8	(2,0,4)
57.40	1.6053	18.9	(2,2,0)
57.73	1.5968	9.8	(1,1,5)
58.35	1.5814	1.1	(2,2,1)
60.84	1.5225	2.0	(2,1,4)
62.16	1.4934	1.7	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.04369

eV/atom

Energy/atom

-5.85942

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.5320

eV/atom

Volume/atom

31.62

Å³

c/a Ratio

2.0269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

65.770

GPa

G_VRH

28.967

GPa

Young's Modulus E

75.776

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.271

Vickers Hardness Est.

2.490

GPa

Ductility

Brittle

Anisotropy

1.564

Lame λ

46.459

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3598

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5640

Homogeneous Poisson ν

0.3080

Debye Temperature

250.6

Sound Velocity

1,907.5

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (5)

aaadmkfk aaadsqhz aaaegrnp aaaeummy aaafxide

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019362

Reference Citation

The crystal structure and related material properties of ThBiTe were obtained from the Materials Project database (MP-ID: mp-1019362, 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_ThBiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54051626
_cell_length_b   4.54051626
_cell_length_c   9.20309228
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThBiTe
_chemical_formula_sum   'Th2 Bi2 Te2'
_cell_volume   189.73360008
_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
  Th  Th0  1  0.75000000  0.75000000  0.72801971  1.0
  Th  Th1  1  0.25000000  0.25000000  0.27198029  1.0
  Bi  Bi2  1  0.75000000  0.25000000  0.00000000  1.0
  Bi  Bi3  1  0.25000000  0.75000000  0.00000000  1.0
  Te  Te4  1  0.75000000  0.75000000  0.36865289  1.0
  Te  Te5  1  0.25000000  0.25000000  0.63134711  1.0

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