UGa5Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078098 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

UGa5Fe

MP-ID

mp-1078098

Elements

Sites

Density

8.7137

g/cm³

Volume

122.44

Å³

Cell a

4.3013

Cell b

4.3013

Cell c

6.6179

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

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
13.38	6.6179	18.1	(0,0,1)
20.65	4.3013	36.8	(1,0,0)
24.69	3.6065	8.8	(1,0,1)
26.95	3.3089	4.3	(0,0,2)
29.37	3.0415	1.4	(1,1,0)
32.40	2.7636	65.3	(1,1,1)
34.19	2.6227	21.3	(1,0,2)
40.28	2.2392	100.0	(1,1,2)
40.91	2.2060	18.3	(0,0,3)
42.01	2.1506	56.8	(2,0,0)
44.29	2.0454	4.4	(2,0,1)
46.25	1.9629	2.0	(1,0,3)
47.25	1.9236	8.7	(2,1,0)
49.34	1.8471	3.3	(2,1,1)
50.62	1.8032	3.2	(2,0,2)
55.24	1.6630	11.0	(2,1,2)
55.55	1.6545	4.4	(0,0,4)
59.90	1.5442	4.4	(1,0,4)
60.08	1.5399	23.7	(2,0,3)
60.92	1.5207	18.6	(2,2,0)
62.68	1.4821	1.7	(2,2,1)
64.07	1.4534	8.4	(1,1,4)
64.25	1.4498	1.7	(2,1,3)
65.05	1.4338	1.7	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.26781

eV/atom

Energy/atom

-5.25380

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9217

eV/atom

Volume/atom

17.49

Å³

c/a Ratio

1.5386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7538

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.6444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.651%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1518

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.721

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.576

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.714

Related Tasks

Related computation task IDs (5)

aaadmvnf aaadscbz aaaekvtu aaaeqytm aaafwxbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078098

Reference Citation

The crystal structure and related material properties of UGa5Fe were obtained from the Materials Project database (MP-ID: mp-1078098, 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_UGa5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30127965
_cell_length_b   4.30127965
_cell_length_c   6.61785601
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UGa5Fe
_chemical_formula_sum   'U1 Ga5 Fe1'
_cell_volume   122.43699790
_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
  U  U0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ga  Ga1  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga2  1  0.50000000  0.00000000  0.69136669  1.0
  Ga  Ga3  1  0.00000000  0.50000000  0.69136669  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.30863331  1.0
  Ga  Ga5  1  -0.00000000  0.50000000  0.30863331  1.0
  Fe  Fe6  1  -0.00000000  0.00000000  0.50000000  1.0

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