GaFeIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865247 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

GaFeIr2

MP-ID

mp-865247

Elements

Sites

Density

15.4320

g/cm³

Volume

54.88

Å³

Cell a

4.2643

Cell b

4.2633

Cell c

4.2647

α Angle

60.05

β Angle

60.03

γ Angle

60.06

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
29.61	3.0173	59.7	(1,0,1)
29.62	3.0159	59.6	(0,1,1)
29.63	3.0154	59.6	(1,1,0)
42.36	2.1337	100.0	(1,-1,0)
42.36	2.1336	100.0	(0,1,-1)
42.37	2.1331	99.9	(1,0,-1)
42.39	2.1324	99.8	(1,1,2)
42.39	2.1322	99.8	(2,1,1)
42.40	2.1316	99.7	(1,2,1)
52.54	1.7418	12.9	(0,0,2)
52.54	1.7418	12.9	(2,0,0)
52.54	1.7418	12.9	(0,2,0)
52.59	1.7402	12.9	(2,2,2)
61.46	1.5087	33.1	(2,0,2)
61.49	1.5079	33.0	(0,2,2)
61.50	1.5077	33.0	(2,2,0)
69.67	1.3496	5.8	(2,-1,1)
69.67	1.3496	5.8	(1,-1,2)
69.69	1.3492	5.8	(1,-2,-1)
69.70	1.3491	5.8	(1,-1,-2)
69.70	1.3490	5.8	(1,2,-1)
69.71	1.3489	5.8	(2,1,-1)
69.71	1.3489	5.8	(2,1,3)
69.72	1.3489	5.8	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.22798

eV/atom

Energy/atom

-7.52173

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0137

eV/atom

Volume/atom

13.72

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5439

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.082800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.3381

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1901

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.261

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadnrqw aaadwivl aaaememk aaaetrpu aaafisop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865247

Reference Citation

The crystal structure and related material properties of GaFeIr2 were obtained from the Materials Project database (MP-ID: mp-865247, 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_GaFeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26432221
_cell_length_b   4.26328700
_cell_length_c   4.26471556
_cell_angle_alpha   60.04890355
_cell_angle_beta   60.02524795
_cell_angle_gamma   60.05677224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeIr2
_chemical_formula_sum   'Ga1 Fe1 Ir2'
_cell_volume   54.87808755
_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  0.74999886  0.74999898  0.74999890  1.0
  Fe  Fe1  1  0.24999479  0.25000606  0.25000894  1.0
  Ir  Ir2  1  0.00009480  0.00009763  0.00009296  1.0
  Ir  Ir3  1  0.49991155  0.49989733  0.49990020  1.0

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