PrTh2As3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247844 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

PrTh2As3

MP-ID

mp-3247844

Elements

Sites

Density

8.3608

g/cm³

Volume

164.80

Å³

Cell a

7.3959

Cell b

7.3959

Cell c

7.3959

α Angle

146.46

β Angle

131.92

γ Angle

59.89

Space Group

Immm

Point Group

mmm

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
13.82	6.4084	4.4	(1,1,-1)
16.25	5.4534	7.6	(0,1,-1)
21.95	4.0488	3.4	(1,0,-1)
25.56	3.4853	46.5	(1,2,-2)
25.58	3.4826	23.2	(0,0,1)
25.58	3.4826	23.2	(1,-1,0)
27.84	3.2042	1.0	(2,2,-2)
29.18	3.0599	2.4	(1,1,-2)
29.59	3.0192	87.7	(2,1,-2)
29.59	3.0192	87.7	(1,2,-1)
29.65	3.0131	87.3	(1,-1,1)
32.85	2.7267	1.2	(0,2,-2)
37.20	2.4172	1.5	(2,-1,0)
38.17	2.3580	1.5	(2,2,-3)
38.17	2.3580	1.5	(2,2,-1)
42.31	2.1361	33.4	(3,3,-3)
42.36	2.1337	33.4	(1,-1,-1)
42.38	2.1327	33.3	(1,2,-3)
42.38	2.1327	100.0	(2,1,0)
50.10	1.8209	8.0	(3,3,-4)
50.10	1.8209	8.0	(3,3,-2)
50.13	1.8197	4.0	(2,1,-3)
50.13	1.8197	12.0	(3,0,-2)
50.19	1.8178	8.0	(0,3,-3)

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Energy Properties

Formation Energy/atom

-1.67659

eV/atom

Energy/atom

-38.42277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.4228

eV/atom

Volume/atom

27.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.500%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4717

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (1)

aaahcunc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247844

Reference Citation

The crystal structure and related material properties of PrTh2As3 were obtained from the Materials Project database (MP-ID: mp-3247844, 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_PrTh2As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39588813
_cell_length_b   7.39588785
_cell_length_c   7.39588879
_cell_angle_alpha   146.46430451
_cell_angle_beta   131.91700419
_cell_angle_gamma   59.89440176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTh2As3
_chemical_formula_sum   'Pr1 Th2 As3'
_cell_volume   164.79694587
_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  0.00000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.66516900  0.66516900  0.00000000  1.0
  Th  Th2  1  0.33483100  0.33483100  1.00000000  1.0
  As  As3  1  0.50000000  0.00000000  0.50000000  1.0
  As  As4  1  0.16992349  0.66992349  0.50000000  1.0
  As  As5  1  0.83007651  0.33007651  0.50000000  1.0

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