Sm2ThAs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249609 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sm2ThAs3

MP-ID

mp-3249609

Elements

Sites

Density

7.8719

g/cm³

Volume

159.80

Å³

Cell a

7.3085

Cell b

7.3085

Cell c

7.3085

α Angle

146.36

β Angle

131.77

γ Angle

60.09

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
14.00	6.3266	4.4	(1,1,-1)
16.41	5.4006	6.5	(0,1,-1)
22.16	4.0113	3.3	(1,0,-1)
25.81	3.4515	37.0	(0,0,1)
25.86	3.4452	18.4	(1,2,-2)
25.86	3.4452	18.4	(2,1,-1)
29.48	3.0299	2.4	(1,1,-2)
29.92	2.9865	88.3	(2,1,-2)
29.92	2.9865	88.3	(1,2,-1)
29.92	2.9860	88.2	(1,-1,1)
33.18	2.7003	1.2	(0,2,-2)
42.76	2.1147	33.5	(1,-1,-1)
42.83	2.1116	33.3	(1,2,-3)
42.83	2.1116	100.0	(2,1,0)
42.88	2.1089	33.2	(3,3,-3)
50.65	1.8023	6.2	(2,1,-3)
50.65	1.8023	6.2	(1,2,0)
50.68	1.8011	3.1	(1,-1,2)
50.68	1.8011	3.1	(2,-2,1)
50.71	1.8002	3.1	(0,3,-3)
50.71	1.8002	3.1	(3,0,0)
50.73	1.7996	3.1	(3,3,-4)
50.73	1.7996	3.1	(4,2,-3)
50.73	1.7996	6.2	(2,4,-3)

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Energy Properties

Formation Energy/atom

-1.76358

eV/atom

Energy/atom

-31.27419

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2742

eV/atom

Volume/atom

26.63

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

0.4853

smaller = more stable mixing

VEC

3.833

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

0.438

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (1)

aaahcxcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249609

Reference Citation

The crystal structure and related material properties of Sm2ThAs3 were obtained from the Materials Project database (MP-ID: mp-3249609, 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_Sm2ThAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30851095
_cell_length_b   7.30851055
_cell_length_c   7.30851208
_cell_angle_alpha   146.36204522
_cell_angle_beta   131.77125121
_cell_angle_gamma   60.08512186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2ThAs3
_chemical_formula_sum   'Sm2 Th1 As3'
_cell_volume   159.79677321
_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
  Sm  Sm0  1  0.66709138  0.66709138  1.00000000  1.0
  Sm  Sm1  1  0.33290862  0.33290862  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  0.16636644  0.66636644  0.50000000  1.0
  As  As5  1  0.83363356  0.33363356  0.50000000  1.0

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