U4Ga12Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642477 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

U4Ga12Fe

MP-ID

mp-642477

Elements

Sites

Density

9.7681

g/cm³

Volume

313.58

Å³

Cell a

7.4130

Cell b

7.4130

Cell c

7.4130

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
20.75	4.2799	29.6	(1,1,-1)
29.52	3.0263	43.9	(2,0,0)
33.09	2.7068	1.8	(2,1,-1)
36.36	2.4710	100.0	(1,1,1)
39.39	2.2877	2.8	(2,1,0)
42.23	2.1399	55.9	(2,2,-2)
44.93	2.0176	1.7	(3,0,0)
47.50	1.9140	18.0	(3,1,-1)
49.98	1.8249	2.5	(2,1,1)
52.36	1.7473	16.3	(2,2,0)
61.26	1.5132	35.1	(4,0,0)
65.42	1.4266	9.9	(3,1,1)
69.45	1.3534	10.8	(4,2,-2)
73.37	1.2904	35.3	(3,3,-1)
75.30	1.2621	1.1	(4,2,-1)
77.21	1.2355	11.4	(2,2,2)
81.00	1.1870	3.4	(5,1,-1)
82.88	1.1648	2.0	(3,3,0)
84.75	1.1438	12.0	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.23576

eV/atom

Energy/atom

-5.52828

eV/atom

Energy above Hull

0.0060

eV/atom

Uncorrected Energy

-5.5283

eV/atom

Volume/atom

18.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1779

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.706

Element Family

PostTransition-Noble

Solute Fraction

0.294

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

3.6807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.085%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1831

smaller = more stable mixing

VEC

3.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcvpq aaadpeoo aaadqyut aaaesknj aaafygvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642477

Reference Citation

The crystal structure and related material properties of U4Ga12Fe were obtained from the Materials Project database (MP-ID: mp-642477, 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_U4Ga12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41295056
_cell_length_b   7.41295056
_cell_length_c   7.41295056
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U4Ga12Fe
_chemical_formula_sum   'U4 Ga12 Fe1'
_cell_volume   313.58221236
_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  0.50000000  0.00000000  1.0
  U  U1  1  0.50000000  0.00000000  0.00000000  1.0
  U  U2  1  0.50000000  0.50000000  0.50000000  1.0
  U  U3  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga4  1  0.25000000  0.50000000  0.75000000  1.0
  Ga  Ga5  1  0.28409400  0.28409400  0.00000000  1.0
  Ga  Ga6  1  0.71590600  0.71590600  0.00000000  1.0
  Ga  Ga7  1  0.00000000  0.71590600  0.71590600  1.0
  Ga  Ga8  1  0.50000000  0.75000000  0.25000000  1.0
  Ga  Ga9  1  0.00000000  0.28409400  0.28409400  1.0
  Ga  Ga10  1  0.75000000  0.25000000  0.50000000  1.0
  Ga  Ga11  1  0.75000000  0.50000000  0.25000000  1.0
  Ga  Ga12  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga13  1  0.28409400  0.00000000  0.28409400  1.0
  Ga  Ga14  1  0.50000000  0.25000000  0.75000000  1.0
  Ga  Ga15  1  0.71590600  0.00000000  0.71590600  1.0
  Fe  Fe16  1  0.00000000  0.00000000  0.00000000  1.0

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