U(GaFe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-643092 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

U(GaFe)6

MP-ID

mp-643092

Elements

Sites

Density

8.8434

g/cm³

Volume

186.16

Å³

Cell a

6.6023

Cell b

6.6023

Cell c

6.6023

α Angle

135.69

β Angle

99.09

γ Angle

97.27

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
14.49	6.1138	31.6	(0,1,-1)
20.35	4.3633	4.0	(1,1,-1)
20.54	4.3251	14.3	(1,0,-1)
20.63	4.3054	17.5	(1,-1,0)
20.73	4.2839	4.8	(1,-1,1)
29.14	3.0646	38.1	(2,0,-1)
29.21	3.0569	6.9	(0,2,-2)
29.34	3.0436	19.1	(2,-1,0)
32.51	2.7545	11.0	(1,2,-2)
33.00	2.7143	27.4	(1,-2,2)
35.75	2.5118	70.0	(2,1,-2)
36.07	2.4899	38.9	(1,-1,-1)
36.26	2.4774	43.6	(2,-2,1)
39.06	2.3060	6.2	(2,-1,-1)
41.39	2.1817	36.8	(2,2,-2)
41.68	2.1668	100.0	(3,0,-1)
41.77	2.1625	54.2	(2,0,-2)
41.93	2.1544	80.5	(1,-3,2)
41.97	2.1527	56.8	(2,-2,0)
42.19	2.1420	48.3	(2,-2,2)
44.46	2.0379	17.7	(0,3,-3)
46.73	1.9441	7.8	(1,3,-3)
47.07	1.9305	27.1	(3,-1,-1)
47.27	1.9228	2.9	(1,-3,3)

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Energy Properties

Formation Energy/atom

-0.22730

eV/atom

Energy/atom

-6.40270

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2862

eV/atom

Volume/atom

14.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.6713

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.062690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.4451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1176

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaduvbc aaagails

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643092

Reference Citation

The crystal structure and related material properties of U(GaFe)6 were obtained from the Materials Project database (MP-ID: mp-643092, 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_U(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60228362
_cell_length_b   6.60228362
_cell_length_c   6.60228362
_cell_angle_alpha   135.68908119
_cell_angle_beta   99.08918081
_cell_angle_gamma   97.26558303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(GaFe)6
_chemical_formula_sum   'U1 Ga6 Fe6'
_cell_volume   186.16401506
_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  0.35059933  0.35059933  0.00000000  1.0
  Ga  Ga2  1  0.19913207  0.69913207  0.50000000  1.0
  Ga  Ga3  1  0.65927449  -0.00000000  0.65927449  1.0
  Ga  Ga4  1  0.80086793  0.30086793  0.50000000  1.0
  Ga  Ga5  1  0.64940067  0.64940067  -0.00000000  1.0
  Ga  Ga6  1  0.34072551  0.00000000  0.34072551  1.0
  Fe  Fe7  1  0.00000000  0.50000000  -0.00000000  1.0
  Fe  Fe8  1  0.76915243  0.50000000  0.26915243  1.0
  Fe  Fe9  1  0.23084757  0.50000000  0.73084757  1.0
  Fe  Fe10  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe11  1  0.50000000  0.00000000  -0.00000000  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.50000000  1.0

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