U2Co3Ge

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102473 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

U2Co3Ge

MP-ID

mp-1102473

Elements

Sites

Density

13.6369

g/cm³

Volume

176.68

Å³

Cell a

5.1804

Cell b

5.1850

Cell c

7.5933

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
19.77	4.4916	11.3	(0,1,-1,0)
19.78	4.4877	24.7	(1,0,-1,0)
23.01	3.8659	14.6	(0,1,-1,1)
23.02	3.8634	28.4	(1,0,-1,1)
23.43	3.7967	14.4	(0,0,0,2)
30.84	2.8996	4.2	(0,1,-1,2)
30.85	2.8985	9.1	(1,0,-1,2)
34.60	2.5925	88.8	(1,1,-2,0)
34.63	2.5902	44.3	(2,-1,-1,0)
40.15	2.2458	8.6	(0,2,-2,0)
40.19	2.2438	15.8	(2,0,-2,0)
40.93	2.2051	50.7	(0,1,-1,3)
40.94	2.2046	100.0	(1,0,-1,3)
41.95	2.1536	26.2	(0,2,-2,1)
41.99	2.1518	52.9	(2,0,-2,1)
42.21	2.1410	82.0	(1,1,-2,2)
42.24	2.1397	40.9	(2,-1,-1,2)
47.92	1.8983	1.8	(0,0,0,4)
52.32	1.7486	3.0	(0,1,-1,4)
52.33	1.7483	6.0	(1,0,-1,4)
54.02	1.6975	1.3	(1,2,-3,0)
54.04	1.6968	1.7	(2,1,-3,0)
54.08	1.6957	1.6	(3,-1,-2,0)
54.63	1.6799	5.9	(0,2,-2,3)

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Energy Properties

Formation Energy/atom

-0.35719

eV/atom

Energy/atom

-8.45821

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.4582

eV/atom

Volume/atom

14.72

Å³

c/a Ratio

1.4658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8953

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

11.3420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2552

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.152

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaejbbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102473

Reference Citation

The crystal structure and related material properties of U2Co3Ge were obtained from the Materials Project database (MP-ID: mp-1102473, 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_U2Co3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18036600
_cell_length_b   5.18496306
_cell_length_c   7.59334100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97067538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Co3Ge
_chemical_formula_sum   'U4 Co6 Ge2'
_cell_volume   176.68427625
_cell_formula_units_Z   2
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  0.66594500  0.33188900  0.57212000  1.0
  U  U1  1  0.33405500  0.66811100  0.42788000  1.0
  U  U2  1  0.33405500  0.66811100  0.07212000  1.0
  U  U3  1  0.66594500  0.33188900  0.92788000  1.0
  Co  Co4  1  0.17074800  0.34149600  0.75000000  1.0
  Co  Co5  1  0.65870900  0.82961900  0.75000000  1.0
  Co  Co6  1  0.17091100  0.82961900  0.75000000  1.0
  Co  Co7  1  0.82925200  0.65850400  0.25000000  1.0
  Co  Co8  1  0.34129100  0.17038100  0.25000000  1.0
  Co  Co9  1  0.82908900  0.17038100  0.25000000  1.0
  Ge  Ge10  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.50000000  1.0

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