La3Ga4Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631194 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

La3Ga4Cl

MP-ID

mp-631194

Elements

Sites

Density

6.3415

g/cm³

Volume

382.86

Å³

Cell a

8.1304

Cell b

8.1304

Cell c

8.1304

α Angle

90.87

β Angle

119.50

γ Angle

119.50

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.53	5.7052	2.1	(1,-1,-1)
21.87	4.0647	6.9	(0,1,1)
25.54	3.4881	26.6	(1,1,0)
26.79	3.3273	16.7	(0,2,0)
30.87	2.8963	12.0	(2,0,0)
31.36	2.8526	29.2	(2,-2,-2)
33.98	2.6386	100.0	(0,2,1)
34.63	2.5905	72.5	(2,1,-1)
35.06	2.5591	1.1	(1,-2,-2)
38.15	2.3587	3.9	(1,2,0)
44.23	2.0480	2.8	(2,-2,2)
44.23	2.0480	2.8	(2,2,-2)
44.58	2.0324	2.0	(0,2,2)
44.58	2.0324	5.9	(2,0,-4)
46.39	1.9574	6.2	(2,2,-1)
46.56	1.9505	4.6	(1,2,1)
47.06	1.9309	7.4	(3,0,0)
47.41	1.9177	25.6	(0,3,1)
47.41	1.9177	8.5	(4,-1,-3)
47.83	1.9017	2.1	(3,-3,-3)
49.78	1.8318	10.1	(3,1,-1)
49.86	1.8289	3.7	(2,1,1)
50.51	1.8069	2.5	(2,-3,-3)
50.51	1.8069	2.5	(3,-4,-2)

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Energy Properties

Formation Energy/atom

-1.07381

eV/atom

Energy/atom

-4.66992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7863

eV/atom

Volume/atom

23.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.2730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.382%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6382

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.406

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (5)

aaadnnxi aaadtfxl aaaelshb aaaetppn aaafipak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631194

Reference Citation

The crystal structure and related material properties of La3Ga4Cl were obtained from the Materials Project database (MP-ID: mp-631194, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La3Ga4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13036509
_cell_length_b   8.13036527
_cell_length_c   8.13036550
_cell_angle_alpha   90.87041645
_cell_angle_beta   119.49873972
_cell_angle_gamma   119.49874278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ga4Cl
_chemical_formula_sum   'La6 Ga8 Cl2'
_cell_volume   382.85910660
_cell_formula_units_Z   2
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  0.82117249  0.16058625  0.66058625  1.0
  La  La1  1  0.50000000  0.66058625  0.83941375  1.0
  La  La2  1  0.50000000  0.33941375  0.16058625  1.0
  La  La3  1  -0.00000000  0.25000000  0.25000000  1.0
  La  La4  1  0.17882751  0.83941375  0.33941375  1.0
  La  La5  1  -0.00000000  0.75000000  0.75000000  1.0
  Ga  Ga6  1  0.78500359  0.44266517  0.94266517  1.0
  Ga  Ga7  1  0.50000000  0.34233843  0.55733483  1.0
  Ga  Ga8  1  0.78500359  0.84233843  0.34233843  1.0
  Ga  Ga9  1  0.50000000  0.94266517  0.15766157  1.0
  Ga  Ga10  1  0.50000000  0.05733483  0.84233843  1.0
  Ga  Ga11  1  0.21499641  0.55733483  0.05733483  1.0
  Ga  Ga12  1  0.50000000  0.65766157  0.44266517  1.0
  Ga  Ga13  1  0.21499641  0.15766157  0.65766157  1.0
  Cl  Cl14  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cl  Cl15  1  -0.00000000  0.50000000  0.50000000  1.0

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