La3As2Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252110 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

La3As2Cl

MP-ID

mp-3252110

Elements

Sites

Density

5.8412

g/cm³

Volume

171.14

Å³

Cell a

7.4908

Cell b

7.4908

Cell c

7.4908

α Angle

146.38

β Angle

132.09

γ Angle

59.80

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
13.64	6.4936	6.2	(1,1,-1)
16.09	5.5089	6.9	(1,0,0)
25.24	3.5289	17.1	(0,0,1)
25.24	3.5289	17.1	(1,-1,0)
25.25	3.5271	32.6	(2,1,-1)
29.16	3.0623	90.1	(2,1,-2)
29.16	3.0623	90.1	(1,2,-1)
29.36	3.0417	90.1	(1,-1,1)
32.51	2.7545	1.7	(2,0,0)
37.65	2.3894	3.5	(2,2,-3)
37.65	2.3894	3.5	(2,2,-1)
40.49	2.2277	1.0	(3,2,-3)
40.49	2.2277	1.0	(2,3,-2)
41.70	2.1662	34.3	(1,-1,-1)
41.73	2.1646	31.8	(3,3,-3)
41.86	2.1580	100.0	(1,2,-3)
41.86	2.1580	33.3	(0,3,-2)
49.37	1.8459	2.8	(2,1,-3)
49.37	1.8459	5.6	(3,0,-2)
49.37	1.8459	2.8	(0,3,-1)
49.39	1.8451	2.4	(3,3,-4)
49.39	1.8451	4.8	(4,2,-3)
49.39	1.8451	2.4	(2,4,-3)
49.64	1.8366	2.9	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.91206

eV/atom

Energy/atom

-22.71237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7124

eV/atom

Volume/atom

28.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

La · 0.500

Element Family

Lanthanide

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

28.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7755

smaller = more stable mixing

VEC

3.333

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

La-rich Multi-Component

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (1)

aaahdave

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252110

Reference Citation

The crystal structure and related material properties of La3As2Cl were obtained from the Materials Project database (MP-ID: mp-3252110, 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_La3As2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49074814
_cell_length_b   7.49074681
_cell_length_c   7.49074842
_cell_angle_alpha   146.38226325
_cell_angle_beta   132.08551778
_cell_angle_gamma   59.80205223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3As2Cl
_chemical_formula_sum   'La3 As2 Cl1'
_cell_volume   171.13988567
_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  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.67706747  0.67706747  0.00000000  1.0
  La  La2  1  0.32293253  0.32293253  1.00000000  1.0
  As  As3  1  0.16383739  0.66383739  0.50000000  1.0
  As  As4  1  0.83616261  0.33616261  0.50000000  1.0
  Cl  Cl5  1  0.50000000  0.00000000  0.50000000  1.0

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