TbThTe4

High-Entropy Materials HEA

MP-ID: mp-3249563 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbThTe4

MP-ID

mp-3249563

Elements

Sites

Density

7.8017

g/cm³

Volume

191.85

Å³

Cell a

8.1066

Cell b

8.1066

Cell c

8.1066

α Angle

149.20

β Angle

134.94

γ Angle

55.58

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.34	7.1716	2.1	(1,1,-1)
15.54	5.7010	23.9	(0,1,-1)
21.55	4.1240	2.0	(1,0,-1)
23.48	3.7890	5.7	(1,2,-2)
25.16	3.5390	3.6	(0,0,1)
27.89	3.1995	100.0	(2,1,-2)
28.12	3.1736	4.5	(1,1,-2)
28.12	3.1736	4.5	(0,2,-1)
28.74	3.1064	11.6	(1,-1,1)
31.38	2.8505	35.4	(0,2,-2)
34.44	2.6044	15.0	(2,3,-3)
35.64	2.5188	41.7	(2,2,-3)
36.20	2.4813	55.8	(2,-1,0)
37.63	2.3906	8.0	(3,3,-3)
37.68	2.3873	1.8	(3,2,-3)
38.34	2.3479	9.2	(1,3,-3)
38.34	2.3479	9.2	(3,1,-1)
40.47	2.2288	8.9	(1,2,-3)
41.97	2.1529	22.4	(1,-1,-1)
44.19	2.0497	1.6	(1,-2,2)
45.01	2.0141	3.5	(1,0,-2)
45.81	1.9810	2.7	(3,3,-4)
46.68	1.9459	15.9	(3,4,-4)
48.07	1.8929	9.6	(2,3,-4)

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Energy Properties

Formation Energy/atom

-1.44260

eV/atom

Energy/atom

-35.83770

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8377

eV/atom

Volume/atom

31.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Te · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.630%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4282

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249563

Reference Citation

The crystal structure and related material properties of TbThTe4 were obtained from the Materials Project database (MP-ID: mp-3249563, 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_TbThTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10661843
_cell_length_b   8.10661843
_cell_length_c   8.10661861
_cell_angle_alpha   149.19813023
_cell_angle_beta   134.93645081
_cell_angle_gamma   55.57928765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbThTe4
_chemical_formula_sum   'Tb1 Th1 Te4'
_cell_volume   191.84958653
_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
  Tb  Tb0  1  0.13948412  0.13948412  0.00000000  1.0
  Th  Th1  1  0.86328140  0.86328140  0.00000000  1.0
  Te  Te2  1  0.70452102  0.20452102  0.50000000  1.0
  Te  Te3  1  0.29189812  0.79189812  0.50000000  1.0
  Te  Te4  1  0.75259967  0.50040867  0.25219200  1.0
  Te  Te5  1  0.24821667  0.50040867  0.74780800  1.0

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