Nd2ThAs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247793 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd2ThAs3

MP-ID

mp-3247793

Elements

Sites

Density

7.5297

g/cm³

Volume

164.36

Å³

Cell a

7.3795

Cell b

7.3795

Cell c

7.3795

α Angle

146.37

β Angle

131.81

γ Angle

60.05

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
13.86	6.3894	3.2	(1,1,-1)
16.26	5.4498	4.6	(1,0,0)
21.95	4.0493	2.1	(1,0,-1)
25.57	3.4835	20.0	(1,-1,0)
25.61	3.4782	19.9	(2,1,-1)
29.20	3.0585	1.9	(2,0,-1)
29.63	3.0154	100.0	(2,1,-2)
29.65	3.0126	49.9	(1,-1,1)
42.34	2.1347	19.0	(1,-1,-1)
42.41	2.1312	37.8	(3,0,-1)
42.41	2.1312	37.8	(0,3,-2)
42.44	2.1298	18.8	(3,3,-3)
50.14	1.8194	3.4	(3,0,-2)
50.14	1.8194	3.4	(0,3,-1)
50.20	1.8174	3.4	(2,-2,1)
50.21	1.8171	3.4	(4,2,-3)
50.21	1.8171	3.4	(3,3,-2)
50.22	1.8166	3.4	(3,0,0)
52.54	1.7417	20.3	(2,-2,0)
52.63	1.7391	20.1	(4,2,-2)
61.50	1.5077	12.6	(4,2,-4)
61.57	1.5063	6.3	(2,-2,2)
67.64	1.3850	1.4	(2,-2,-1)
67.73	1.3835	2.8	(4,-1,-1)

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Energy Properties

Formation Energy/atom

-1.75718

eV/atom

Energy/atom

-31.16283

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1628

eV/atom

Volume/atom

27.39

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

22.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4962

smaller = more stable mixing

VEC

2.833

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

0.491

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (1)

aaahculd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247793

Reference Citation

The crystal structure and related material properties of Nd2ThAs3 were obtained from the Materials Project database (MP-ID: mp-3247793, 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_Nd2ThAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37947767
_cell_length_b   7.37947719
_cell_length_c   7.37947759
_cell_angle_alpha   146.37143053
_cell_angle_beta   131.81087551
_cell_angle_gamma   60.04503539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2ThAs3
_chemical_formula_sum   'Nd2 Th1 As3'
_cell_volume   164.35865743
_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
  Nd  Nd0  1  0.66736997  0.66736997  1.00000000  1.0
  Nd  Nd1  1  0.33263003  0.33263003  0.00000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.50000000  0.00000000  0.50000000  1.0
  As  As4  1  0.16408204  0.66408204  0.50000000  1.0
  As  As5  1  0.83591796  0.33591796  0.50000000  1.0

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