ThPSe

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1019360 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

ThPSe

MP-ID

mp-1019360

Elements

Sites

Density

8.0767

g/cm³

Volume

140.62

Å³

Cell a

4.0928

Cell b

4.0928

Cell c

8.3945

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

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
10.54	8.3945	3.0	(0,0,1)
21.17	4.1972	49.3	(0,0,2)
24.19	3.6788	100.0	(1,0,1)
30.51	2.9303	12.5	(1,0,2)
30.90	2.8941	75.6	(1,1,0)
31.98	2.7982	4.6	(0,0,3)
32.73	2.7360	13.4	(1,1,1)
37.76	2.3826	81.2	(1,1,2)
38.99	2.3099	82.1	(1,0,3)
43.10	2.0986	6.4	(0,0,4)
44.26	2.0464	42.7	(2,0,0)
45.07	2.0116	1.0	(1,1,3)
49.56	1.8394	22.7	(2,0,2)
51.07	1.7883	28.7	(2,1,1)
53.97	1.6989	6.2	(1,1,4)
54.71	1.6778	4.6	(2,1,2)
55.64	1.6518	3.6	(2,0,3)
59.51	1.5533	27.3	(1,0,5)
60.44	1.5318	46.5	(2,1,3)
63.49	1.4651	8.4	(2,0,4)
64.38	1.4470	14.2	(2,2,0)
66.87	1.3991	1.8	(0,0,6)
68.60	1.3680	8.8	(2,2,2)
69.85	1.3466	5.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.62652

eV/atom

Energy/atom

-33.88949

eV/atom

Energy above Hull

0.0126

eV/atom

Uncorrected Energy

-33.8895

eV/atom

Volume/atom

23.44

Å³

c/a Ratio

2.0510

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

89.668

GPa

G_VRH

41.079

GPa

Young's Modulus E

106.911

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.183

Vickers Hardness Est.

4.053

GPa

Ductility

Brittle

Anisotropy

0.079

Lame λ

62.282

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

0.333

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

23.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5254

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

0.0790

Homogeneous Poisson ν

0.3010

Debye Temperature

583.5

Sound Velocity

2,519.5

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (5)

aaadmpar aaadsqev aaaegzep aaaeutmr aaafxhqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019360

Reference Citation

The crystal structure and related material properties of ThPSe were obtained from the Materials Project database (MP-ID: mp-1019360, 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_ThPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09281088
_cell_length_b   4.09281088
_cell_length_c   8.39447088
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPSe
_chemical_formula_sum   'Th2 P2 Se2'
_cell_volume   140.61662871
_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  0.74881151  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25118849  1.0
  P  P2  1  0.75000000  0.25000000  -0.00000000  1.0
  P  P3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36895070  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63104930  1.0

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