Ga2FeSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078053 · Space group: P-42m (#111)

Materials Project API

Basic Information

Formula

Ga2FeSe4

MP-ID

mp-1078053

Elements

Sites

Density

4.8548

g/cm³

Volume

174.83

Å³

Cell a

5.5165

Cell b

5.5165

Cell c

5.7449

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42m

Point Group

-42m

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
15.42	5.7449	2.6	(0,0,1)
16.07	5.5165	2.4	(1,0,0)
22.34	3.9791	4.1	(1,0,1)
22.80	3.9008	4.1	(1,1,0)
27.64	3.2272	100.0	(1,1,1)
31.14	2.8724	1.5	(0,0,2)
32.46	2.7583	2.8	(2,0,0)
35.23	2.5478	2.1	(1,0,2)
36.12	2.4865	4.4	(2,0,1)
36.42	2.4671	2.0	(2,1,0)
38.94	2.3130	2.9	(1,1,2)
39.76	2.2669	2.5	(2,1,1)
45.60	1.9895	46.8	(2,0,2)
46.57	1.9504	22.1	(2,2,0)
47.48	1.9150	1.0	(0,0,3)
53.29	1.7190	14.9	(1,1,3)
55.01	1.6692	27.5	(3,1,1)
57.08	1.6136	1.0	(2,2,2)
62.27	1.4910	1.4	(3,1,2)
64.93	1.4362	3.8	(0,0,4)
67.97	1.3791	6.8	(4,0,0)
68.69	1.3664	1.4	(2,2,3)
69.62	1.3504	1.1	(3,2,2)
73.42	1.2896	11.1	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.71802

eV/atom

Energy/atom

-4.79086

eV/atom

Energy above Hull

0.0472

eV/atom

Uncorrected Energy

-4.5212

eV/atom

Volume/atom

24.98

Å³

c/a Ratio

1.0414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

4.5812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3630

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.088

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmnap aaadsybn aaaeacnt aaaeuihp aaafxhtf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078053

Reference Citation

The crystal structure and related material properties of Ga2FeSe4 were obtained from the Materials Project database (MP-ID: mp-1078053, 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_Ga2FeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51653200
_cell_length_b   5.51653200
_cell_length_c   5.74486600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2FeSe4
_chemical_formula_sum   'Ga2 Fe1 Se4'
_cell_volume   174.82848198
_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
  Ga  Ga0  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga1  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.74121500  0.74121500  0.23743300  1.0
  Se  Se4  1  0.25878500  0.25878500  0.23743300  1.0
  Se  Se5  1  0.25878500  0.74121500  0.76256700  1.0
  Se  Se6  1  0.74121500  0.25878500  0.76256700  1.0

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