LaCrAsO

High-Entropy Materials HEA

MP-ID: mp-1079055 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

LaCrAsO

MP-ID

mp-1079055

Elements

Sites

Density

5.8470

g/cm³

Volume

320.15

Å³

Cell a

4.2340

Cell b

4.2333

Cell c

17.8619

α Angle

89.97

β Angle

90.01

γ Angle

89.93

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.90	8.9310	10.1	(0,0,2)
19.88	4.4655	3.9	(0,0,4)
23.25	3.8261	4.0	(1,0,-2)
23.25	3.8261	4.0	(0,1,2)
23.25	3.8255	4.0	(1,0,2)
23.26	3.8246	4.0	(0,1,-2)
29.06	3.0730	100.0	(0,1,4)
29.06	3.0728	99.9	(1,0,-4)
29.07	3.0721	100.0	(1,0,4)
29.07	3.0714	99.8	(0,1,-4)
29.83	2.9955	46.4	(1,1,0)
29.86	2.9918	46.2	(1,-1,0)
30.02	2.9770	9.1	(0,0,6)
31.50	2.8402	17.7	(1,1,2)
31.50	2.8398	17.7	(1,1,-2)
31.53	2.8373	17.6	(1,-1,-2)
31.54	2.8364	17.6	(1,-1,2)
36.10	2.4879	19.6	(1,1,4)
36.11	2.4874	19.6	(1,1,-4)
36.13	2.4861	19.5	(1,-1,-4)
36.15	2.4849	19.5	(1,-1,4)
36.90	2.4357	11.6	(0,1,6)
36.91	2.4355	11.7	(1,0,-6)
36.91	2.4350	11.6	(1,0,6)

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Energy Properties

Formation Energy/atom

-1.87060

eV/atom

Energy/atom

-7.92239

eV/atom

Energy above Hull

0.0659

eV/atom

Uncorrected Energy

-7.2509

eV/atom

Volume/atom

20.01

Å³

c/a Ratio

4.2187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0032

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

15.1544

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8654

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.859

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacunwc aaadmuxa aaadsono aaaeuqri aaafxhzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079055

Reference Citation

The crystal structure and related material properties of LaCrAsO were obtained from the Materials Project database (MP-ID: mp-1079055, 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_LaCrAsO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23395283
_cell_length_b   4.23329895
_cell_length_c   17.86191668
_cell_angle_alpha   89.97054180
_cell_angle_beta   90.01160869
_cell_angle_gamma   89.92930248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrAsO
_chemical_formula_sum   'La4 Cr4 As4 O4'
_cell_volume   320.14934358
_cell_formula_units_Z   4
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  0.75001800  0.74998300  0.43559300  1.0
  La  La1  1  0.75002800  0.74998900  0.93545000  1.0
  La  La2  1  0.25001400  0.25001500  0.06442800  1.0
  La  La3  1  0.25001600  0.24999700  0.56456800  1.0
  Cr  Cr4  1  0.74951200  0.24990100  0.74996600  1.0
  Cr  Cr5  1  0.25035300  0.75013200  0.74992000  1.0
  Cr  Cr6  1  0.74988600  0.25034800  0.24999000  1.0
  Cr  Cr7  1  0.24984300  0.74981700  0.24999600  1.0
  As  As8  1  0.75005900  0.74986200  0.16473700  1.0
  As  As9  1  0.75002500  0.75002500  0.66475200  1.0
  As  As10  1  0.25008000  0.25002800  0.33529500  1.0
  As  As11  1  0.24998800  0.25002000  0.83527000  1.0
  O  O12  1  0.75005700  0.25001600  0.99996400  1.0
  O  O13  1  0.75007300  0.25001400  0.50004500  1.0
  O  O14  1  0.25001900  0.74993100  0.99997200  1.0
  O  O15  1  0.25002800  0.74992200  0.50005300  1.0

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