U(CoGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103983 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

U(CoGe)6

MP-ID

mp-1103983

Elements

Sites

Density

9.6241

g/cm³

Volume

177.28

Å³

Cell a

5.0956

Cell b

5.0956

Cell c

7.8839

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.22	7.8839	20.8	(0,0,0,1)
20.12	4.4129	8.6	(1,0,-1,0)
22.56	3.9419	2.1	(0,0,0,2)
23.10	3.8507	17.1	(1,-1,0,1)
23.10	3.8507	8.6	(1,0,-1,1)
30.41	2.9398	14.7	(1,0,-1,2)
34.12	2.6280	11.7	(0,0,0,3)
35.23	2.5478	23.7	(1,-2,1,0)
35.23	2.5478	47.4	(2,-1,-1,0)
37.08	2.4243	2.7	(1,-2,1,1)
37.08	2.4243	5.4	(2,-1,-1,1)
39.93	2.2579	45.7	(1,0,-1,3)
40.90	2.2065	18.2	(0,2,-2,0)
40.90	2.2065	36.4	(2,0,-2,0)
42.24	2.1398	100.0	(2,-1,-1,2)
42.55	2.1248	5.6	(2,0,-2,1)
46.05	1.9710	22.2	(0,0,0,4)
47.21	1.9254	23.1	(2,0,-2,2)
49.85	1.8292	8.1	(1,-2,1,3)
49.85	1.8292	16.1	(2,-1,-1,3)
50.73	1.7996	3.8	(1,0,-1,4)
54.29	1.6898	18.9	(2,0,-2,3)
55.06	1.6679	1.6	(3,-1,-2,0)
56.39	1.6318	4.3	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.20419

eV/atom

Energy/atom

-6.49881

eV/atom

Energy above Hull

0.0523

eV/atom

Uncorrected Energy

-6.4988

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

1.5472

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3938

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.462

Element Family

3d-TM

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

3.8137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1630

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiuud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103983

Reference Citation

The crystal structure and related material properties of U(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1103983, 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(CoGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09557300
_cell_length_b   5.09557354
_cell_length_c   7.88386500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(CoGe)6
_chemical_formula_sum   'U1 Co6 Ge6'
_cell_volume   177.27843092
_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
  Co  Co1  1  0.50000000  0.50000000  0.74992000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.74992000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.74992000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.25008000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.25008000  1.0
  Co  Co6  1  0.00000000  0.50000000  0.25008000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.65373300  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.34626700  1.0

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