LaCePrAs3

High-Entropy Materials HEA

MP-ID: mp-3247623 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LaCePrAs3

MP-ID

mp-3247623

Elements

Sites

Density

6.2143

g/cm³

Volume

172.27

Å³

Cell a

7.4992

Cell b

7.4992

Cell c

7.4992

α Angle

146.44

β Angle

131.78

γ Angle

60.03

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
25.18	3.5362	11.6	(1,-1,0)
25.18	3.5362	11.6	(0,0,1)
25.19	3.5354	11.6	(2,1,-1)
25.19	3.5354	11.6	(1,2,-2)
29.15	3.0631	100.0	(1,-1,1)
29.17	3.0616	99.8	(1,2,-1)
29.17	3.0616	99.8	(2,1,-2)
41.71	2.1654	37.6	(3,0,-1)
41.71	2.1654	75.3	(2,1,0)
41.71	2.1654	37.6	(1,2,-3)
41.71	2.1652	37.7	(1,-1,-1)
41.73	2.1645	37.5	(3,3,-3)
49.34	1.8470	1.9	(2,-2,1)
49.34	1.8470	1.9	(1,-1,2)
49.34	1.8469	1.9	(3,0,0)
49.34	1.8469	1.9	(0,3,-3)
49.36	1.8465	3.8	(3,0,-2)
49.36	1.8465	3.8	(1,2,0)
49.36	1.8461	3.9	(4,2,-3)
49.36	1.8461	3.9	(2,4,-3)
51.70	1.7681	20.1	(2,-2,0)
51.70	1.7681	20.1	(0,0,2)
51.71	1.7677	20.0	(4,2,-2)
51.71	1.7677	20.0	(2,4,-4)

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Energy Properties

Formation Energy/atom

-1.72787

eV/atom

Energy/atom

-24.07986

eV/atom

Energy above Hull

0.0616

eV/atom

Uncorrected Energy

-24.0799

eV/atom

Volume/atom

28.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2359

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001370

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

8.3105

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5317

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.396

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247623

Reference Citation

The crystal structure and related material properties of LaCePrAs3 were obtained from the Materials Project database (MP-ID: mp-3247623, 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_LaCePrAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49918565
_cell_length_b   7.49918458
_cell_length_c   7.49918408
_cell_angle_alpha   146.43608589
_cell_angle_beta   131.78493301
_cell_angle_gamma   60.02606431
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCePrAs3
_chemical_formula_sum   'La1 Ce1 Pr1 As3'
_cell_volume   172.26915883
_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  0.33303771  0.33303771  0.00000000  1.0
  Ce  Ce1  1  0.99985509  0.99985509  1.00000000  1.0
  Pr  Pr2  1  0.66680506  0.66680506  0.00000000  1.0
  As  As3  1  0.50153967  0.00153967  0.50000000  1.0
  As  As4  1  0.16355930  0.66355930  0.50000000  1.0
  As  As5  1  0.83520318  0.33520318  0.50000000  1.0

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