U6Co12Ge4C

高熵材料 HEA

MP-ID: mp-865440 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

U6Co12Ge4C

MP-ID

mp-865440

Elements

Sites

Density

12.3741

g/cm³

Volume

327.16

Å³

Cell a

7.5184

Cell b

7.5184

Cell c

7.5184

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

Yes

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 21)

2θ	d (Å)	I	hkl
14.43	6.1388	3.4	(1,0,0)
20.46	4.3408	9.8	(1,1,-1)
25.13	3.5442	44.2	(1,1,0)
29.09	3.0694	4.1	(2,0,0)
32.62	2.7453	47.1	(2,1,-1)
35.83	2.5062	85.4	(1,1,1)
38.81	2.3202	33.0	(2,1,0)
41.61	2.1704	37.1	(2,2,-2)
44.26	2.0463	100.0	(3,0,0)
53.85	1.7026	7.1	(3,1,0)
58.21	1.5850	40.0	(3,2,-1)
60.31	1.5347	19.1	(4,0,0)
62.37	1.4889	18.5	(2,2,1)
64.39	1.4469	6.8	(3,1,1)
66.38	1.4083	19.3	(3,2,0)
72.18	1.3088	32.0	(3,3,-1)
75.94	1.2531	14.3	(2,2,2)
77.79	1.2278	5.3	(3,2,1)
81.47	1.1814	23.6	(4,1,1)
85.11	1.1399	9.7	(5,2,-2)
88.73	1.1026	11.2	(4,3,-1)

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Energy Properties

Formation Energy/atom

-0.34450

eV/atom

Energy/atom

-8.21722

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.2172

eV/atom

Volume/atom

14.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4607

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.522

Element Family

3d-TM

Solute Fraction

0.478

Interstitial Fraction

0.043

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3991

J/mol·K

Ω Parameter

5.0333

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2854

smaller = more stable mixing

VEC

7.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8155

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadaqzf aaadniub aaadrisj aaaetkzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865440

Reference Citation

The crystal structure and related material properties of U6Co12Ge4C were obtained from the Materials Project database (MP-ID: mp-865440, 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

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Raw CIF Data

# generated using pymatgen
data_U6Co12Ge4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51843592
_cell_length_b   7.51843592
_cell_length_c   7.51843592
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U6Co12Ge4C
_chemical_formula_sum   'U6 Co12 Ge4 C1'
_cell_volume   327.16031393
_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  0.27926500  0.27926500  1.0
  U  U1  1  0.00000000  0.72073500  0.72073500  1.0
  U  U2  1  0.27926500  0.00000000  0.27926500  1.0
  U  U3  1  0.27926500  0.27926500  0.00000000  1.0
  U  U4  1  0.72073500  0.00000000  0.72073500  1.0
  U  U5  1  0.72073500  0.72073500  0.00000000  1.0
  Co  Co6  1  0.70211200  0.35105600  0.35105600  1.0
  Co  Co7  1  0.00000000  0.35105600  0.64894400  1.0
  Co  Co8  1  0.29788800  0.64894400  0.64894400  1.0
  Co  Co9  1  0.00000000  0.64894400  0.35105600  1.0
  Co  Co10  1  0.35105600  0.70211200  0.35105600  1.0
  Co  Co11  1  0.35105600  0.35105600  0.70211200  1.0
  Co  Co12  1  0.35105600  0.00000000  0.64894400  1.0
  Co  Co13  1  0.35105600  0.64894400  0.00000000  1.0
  Co  Co14  1  0.64894400  0.00000000  0.35105600  1.0
  Co  Co15  1  0.64894400  0.64894400  0.29788800  1.0
  Co  Co16  1  0.64894400  0.29788800  0.64894400  1.0
  Co  Co17  1  0.64894400  0.35105600  0.00000000  1.0
  Ge  Ge18  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge19  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge20  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge21  1  0.00000000  0.50000000  0.00000000  1.0
  C  C22  1  0.00000000  0.00000000  0.00000000  1.0

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