La2ThAs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248241 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

La2ThAs3

MP-ID

mp-3248241

Elements

Sites

Density

7.0829

g/cm³

Volume

172.22

Å³

Cell a

7.5042

Cell b

7.5042

Cell c

7.5042

α Angle

146.46

β Angle

131.89

γ Angle

59.92

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
13.62	6.5015	4.4	(1,1,-1)
16.01	5.5354	6.2	(0,1,-1)
21.63	4.1084	2.5	(1,0,-1)
25.18	3.5366	18.7	(1,2,-2)
25.20	3.5344	18.5	(1,-1,0)
28.75	3.1052	2.0	(2,0,-1)
29.15	3.0634	100.0	(2,1,-2)
29.20	3.0587	49.9	(1,-1,1)
32.35	2.7677	1.2	(0,2,-2)
36.63	2.4534	1.4	(2,-1,0)
37.59	2.3926	2.4	(2,2,-3)
41.68	2.1672	18.9	(3,3,-3)
41.72	2.1651	19.0	(1,-1,-1)
41.73	2.1645	75.9	(1,2,-3)
44.96	2.0164	1.0	(2,-1,-1)
49.33	1.8475	6.5	(3,3,-4)
49.35	1.8466	6.4	(3,0,-2)
49.39	1.8451	3.2	(0,3,-3)
49.40	1.8448	1.6	(2,-2,1)
49.40	1.8448	1.6	(1,-1,2)
51.69	1.7683	20.2	(2,4,-4)
51.73	1.7672	20.4	(2,-2,0)
60.44	1.5317	12.6	(4,2,-4)
60.54	1.5293	6.3	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.79577

eV/atom

Energy/atom

-31.31034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.3103

eV/atom

Volume/atom

28.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

24.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5110

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)

aaahcvcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248241

Reference Citation

The crystal structure and related material properties of La2ThAs3 were obtained from the Materials Project database (MP-ID: mp-3248241, 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_La2ThAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50421014
_cell_length_b   7.50421011
_cell_length_c   7.50421025
_cell_angle_alpha   146.46096463
_cell_angle_beta   131.89212052
_cell_angle_gamma   59.91794364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ThAs3
_chemical_formula_sum   'La2 Th1 As3'
_cell_volume   172.22454246
_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
  La  La0  1  0.66774434  0.66774434  0.00000000  1.0
  La  La1  1  0.33225566  0.33225566  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  0.16081346  0.66081346  0.50000000  1.0
  As  As5  1  0.83918654  0.33918654  0.50000000  1.0

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