PrThTe4

High-Entropy Materials HEA

MP-ID: mp-3249861 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrThTe4

MP-ID

mp-3249861

Elements

Sites

Density

7.3510

g/cm³

Volume

199.54

Å³

Cell a

8.2412

Cell b

8.2412

Cell c

8.2412

α Angle

149.25

β Angle

135.43

γ Angle

55.12

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
12.11	7.3060	9.9	(1,1,-1)
15.42	5.7466	40.6	(0,1,-1)
21.22	4.1866	3.4	(0,1,0)
23.15	3.8419	8.1	(1,2,-2)
24.86	3.5813	5.1	(1,-1,0)
27.42	3.2526	91.5	(1,2,-1)
27.42	3.2526	91.5	(2,1,-2)
27.74	3.2158	16.9	(2,0,-1)
28.56	3.1251	19.6	(1,-1,1)
31.13	2.8733	64.9	(0,2,-2)
33.86	2.6473	13.3	(2,3,-3)
33.86	2.6473	13.3	(3,2,-2)
35.09	2.5573	53.6	(1,3,-2)
35.09	2.5573	17.9	(3,1,-2)
35.86	2.5043	100.0	(1,-2,1)
36.91	2.4353	15.2	(3,3,-3)
37.01	2.4292	4.8	(2,3,-2)
37.89	2.3747	33.0	(1,3,-3)
40.01	2.2535	16.5	(0,3,-2)
41.32	2.1849	40.5	(1,-1,-1)
43.90	2.0626	2.6	(1,-2,2)
44.36	2.0423	1.5	(1,-2,0)
44.36	2.0423	4.5	(2,-1,-1)
45.02	2.0138	1.1	(2,4,-3)

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Energy Properties

Formation Energy/atom

-1.48170

eV/atom

Energy/atom

-35.57305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5731

eV/atom

Volume/atom

33.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

13.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4201

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

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249861

Reference Citation

The crystal structure and related material properties of PrThTe4 were obtained from the Materials Project database (MP-ID: mp-3249861, 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_PrThTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24120033
_cell_length_b   8.24120155
_cell_length_c   8.24120094
_cell_angle_alpha   149.25196210
_cell_angle_beta   135.43104463
_cell_angle_gamma   55.12204364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrThTe4
_chemical_formula_sum   'Pr1 Th1 Te4'
_cell_volume   199.54215835
_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
  Pr  Pr0  1  0.13926480  0.13926480  0.00000000  1.0
  Th  Th1  1  0.86231084  0.86231084  1.00000000  1.0
  Te  Te2  1  0.70792010  0.20792010  0.50000000  1.0
  Te  Te3  1  0.29718998  0.79718998  0.50000000  1.0
  Te  Te4  1  0.74911045  0.49665814  0.25245331  1.0
  Te  Te5  1  0.24420483  0.49665814  0.74754669  1.0

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