Cu2GeO4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9600 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Cu2GeO4

MP-ID

mp-9600

Elements

Sites

Density

5.3571

g/cm³

Volume

163.50

Å³

Cell a

6.5521

Cell b

6.5521

Cell c

6.5521

α Angle

129.45

β Angle

129.45

γ Angle

74.29

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
17.99	4.9321	2.9	(1,0,-1)
28.30	3.1536	31.8	(2,0,-1)
30.23	2.9562	100.0	(2,1,-2)
31.99	2.7975	12.3	(1,-1,1)
34.34	2.6114	11.9	(2,2,-2)
36.43	2.4660	17.7	(2,0,-2)
36.94	2.4333	75.8	(2,-1,-1)
44.59	2.0319	2.6	(3,0,-2)
45.87	1.9781	11.5	(2,-2,0)
46.39	1.9572	15.3	(3,2,-3)
47.64	1.9090	7.8	(3,1,-3)
54.78	1.6758	10.7	(3,-1,-2)
55.93	1.6440	14.0	(3,0,-3)
57.87	1.5935	4.8	(3,3,-4)
58.54	1.5768	46.7	(4,0,-2)
60.30	1.5349	20.1	(3,-2,-1)
62.87	1.4781	6.6	(4,2,-4)
66.89	1.3987	16.2	(2,-2,2)
67.30	1.3913	4.5	(4,1,-4)
72.37	1.3057	4.6	(4,4,-4)
73.96	1.2816	14.2	(4,3,-5)
74.16	1.2786	2.3	(4,-2,-1)
75.14	1.2644	12.0	(4,-1,-3)
76.08	1.2511	1.9	(3,-3,1)

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Energy Properties

Formation Energy/atom

-1.35581

eV/atom

Energy/atom

-6.01485

eV/atom

Energy above Hull

0.1072

eV/atom

Uncorrected Energy

-5.6223

eV/atom

Volume/atom

11.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7539

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.4024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7447

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnmsl aaadspyo aaaecsrw aaaetonc aaafwzme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9600

Reference Citation

The crystal structure and related material properties of Cu2GeO4 were obtained from the Materials Project database (MP-ID: mp-9600, 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_Cu2GeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55212658
_cell_length_b   6.55212658
_cell_length_c   6.55212658
_cell_angle_alpha   129.45061624
_cell_angle_beta   129.45061624
_cell_angle_gamma   74.28658571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeO4
_chemical_formula_sum   'Cu4 Ge2 O8'
_cell_volume   163.49562357
_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
  Cu  Cu0  1  0.87500000  0.12500000  0.75000000  1.0
  Cu  Cu1  1  0.87500000  0.62500000  0.75000000  1.0
  Cu  Cu2  1  0.87500000  0.12500000  0.25000000  1.0
  Cu  Cu3  1  0.37500000  0.12500000  0.25000000  1.0
  Ge  Ge4  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.61139200  0.84831500  0.76307700  1.0
  O  O7  1  0.15168500  0.91476200  0.76307700  1.0
  O  O8  1  0.15168500  0.38860800  0.23692300  1.0
  O  O9  1  0.13860800  0.40168500  0.73692300  1.0
  O  O10  1  0.66476200  0.40168500  0.26307700  1.0
  O  O11  1  0.59831500  0.33523800  0.73692300  1.0
  O  O12  1  0.08523800  0.84831500  0.23692300  1.0
  O  O13  1  0.59831500  0.86139200  0.26307700  1.0

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