UGaFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079968 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

UGaFe

MP-ID

mp-1079968

Elements

Sites

Density

12.2356

g/cm³

Volume

148.04

Å³

Cell a

6.5627

Cell b

6.5627

Cell c

3.9689

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
15.59	5.6835	7.3	(1,0,-1,0)
22.40	3.9689	22.3	(0,0,0,1)
27.18	3.2814	25.6	(2,-1,-1,0)
27.41	3.2540	10.0	(1,0,-1,1)
31.48	2.8417	31.0	(2,0,-2,0)
35.50	2.5290	100.0	(2,-1,-1,1)
38.98	2.3105	95.2	(2,0,-2,1)
42.06	2.1482	42.5	(3,-1,-2,0)
45.72	1.9845	26.2	(0,0,0,2)
48.02	1.8945	3.1	(3,-3,0,0)
48.02	1.8945	6.2	(3,0,-3,0)
48.17	1.8892	8.0	(3,-1,-2,1)
54.00	1.6981	8.7	(2,-1,-1,2)
56.05	1.6407	2.8	(4,-2,-2,0)
56.05	1.6407	1.4	(2,2,-4,0)
56.57	1.6270	12.5	(2,0,-2,2)
58.56	1.5763	22.6	(4,-1,-3,0)
61.12	1.5162	2.9	(4,-2,-2,1)
63.50	1.4650	13.7	(4,-3,-1,1)
63.50	1.4650	27.5	(4,-1,-3,1)
63.86	1.4577	25.0	(3,-1,-2,2)
65.72	1.4209	1.6	(4,0,-4,0)
68.47	1.3703	6.3	(3,0,-3,2)
71.28	1.3230	1.2	(0,0,0,3)

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Energy Properties

Formation Energy/atom

-0.19789

eV/atom

Energy/atom

-7.79440

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.7944

eV/atom

Volume/atom

16.45

Å³

c/a Ratio

0.6048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5605

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.6163

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2076

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.963

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaadczxz aaadmtbz aaadsmhy aaaeumip aaafwxnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079968

Reference Citation

The crystal structure and related material properties of UGaFe were obtained from the Materials Project database (MP-ID: mp-1079968, 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_UGaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56270230
_cell_length_b   6.56270230
_cell_length_c   3.96890700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UGaFe
_chemical_formula_sum   'U3 Ga3 Fe3'
_cell_volume   148.03586629
_cell_formula_units_Z   3
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
  U  U0  1  0.42180000  0.00000000  0.50000000  1.0
  U  U1  1  0.00000000  0.42180000  0.50000000  1.0
  U  U2  1  0.57820000  0.57820000  0.50000000  1.0
  Ga  Ga3  1  0.76161800  0.00000000  0.00000000  1.0
  Ga  Ga4  1  0.00000000  0.76161800  0.00000000  1.0
  Ga  Ga5  1  0.23838200  0.23838200  0.00000000  1.0
  Fe  Fe6  1  0.33333300  0.66666700  0.00000000  1.0
  Fe  Fe7  1  0.66666700  0.33333300  0.00000000  1.0
  Fe  Fe8  1  0.00000000  0.00000000  0.50000000  1.0

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