CaCu(GeO3)2

High-Entropy Materials HEA

MP-ID: mp-6297 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CaCu(GeO3)2

MP-ID

mp-6297

Elements

Sites

Density

4.6056

g/cm³

Volume

248.71

Å³

Cell a

6.9376

Cell b

6.9376

Cell c

5.4491

α Angle

77.22

β Angle

77.22

γ Angle

83.01

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
13.12	6.7460	6.1	(1,0,0)
17.87	4.9637	3.6	(1,1,0)
19.31	4.5976	7.7	(1,-1,0)
19.33	4.5911	11.3	(1,0,1)
25.85	3.4461	12.1	(1,-1,1)
26.42	3.3730	8.3	(2,0,0)
28.50	3.1321	100.0	(2,0,1)
28.67	3.1136	39.7	(2,1,0)
29.04	3.0750	14.0	(2,1,1)
33.78	2.6532	37.6	(2,-1,1)
33.83	2.6495	2.0	(1,1,2)
34.45	2.6030	36.2	(0,0,2)
34.46	2.6025	66.5	(2,0,-1)
36.19	2.4818	9.8	(2,2,0)
37.55	2.3950	3.6	(2,1,-1)
38.42	2.3430	11.4	(2,1,2)
39.19	2.2988	8.0	(2,-2,0)
39.53	2.2797	10.7	(1,0,-2)
40.37	2.2340	2.5	(3,0,1)
40.42	2.2314	2.1	(3,1,1)
42.25	2.1393	11.3	(2,2,2)
43.01	2.1029	8.5	(2,-2,1)
43.38	2.0860	1.9	(3,-1,0)
44.51	2.0357	3.3	(2,-1,2)

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Energy Properties

Formation Energy/atom

-2.14472

eV/atom

Energy/atom

-6.64858

eV/atom

Energy above Hull

0.0658

eV/atom

Uncorrected Energy

-6.2364

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

0.7854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.9236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8796

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.121

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachmag aaadrgcq aaaegavz aaaetoky aaafdbvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6297

Reference Citation

The crystal structure and related material properties of CaCu(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-6297, 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_CaCu(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93759944
_cell_length_b   6.93759944
_cell_length_c   5.44908892
_cell_angle_alpha   77.22233156
_cell_angle_beta   77.22233156
_cell_angle_gamma   83.01392833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu(GeO3)2
_chemical_formula_sum   'Ca2 Cu2 Ge4 O12'
_cell_volume   248.70729192
_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
  Ca  Ca0  1  0.69919500  0.30080500  0.25000000  1.0
  Ca  Ca1  1  0.30080500  0.69919500  0.75000000  1.0
  Cu  Cu2  1  0.09761100  0.90238900  0.25000000  1.0
  Cu  Cu3  1  0.90238900  0.09761100  0.75000000  1.0
  Ge  Ge4  1  0.61946000  0.81577100  0.21175100  1.0
  Ge  Ge5  1  0.18422900  0.38054000  0.28824900  1.0
  Ge  Ge6  1  0.38054000  0.18422900  0.78824900  1.0
  Ge  Ge7  1  0.81577100  0.61946000  0.71175100  1.0
  O  O8  1  0.67180700  0.61286100  0.47506800  1.0
  O  O9  1  0.38713900  0.32819300  0.02493200  1.0
  O  O10  1  0.32819300  0.38713900  0.52493200  1.0
  O  O11  1  0.61286100  0.67180700  0.97506800  1.0
  O  O12  1  0.90106100  0.38038500  0.83860000  1.0
  O  O13  1  0.61961500  0.09893900  0.66140000  1.0
  O  O14  1  0.09893900  0.61961600  0.16140000  1.0
  O  O15  1  0.38038500  0.90106100  0.33860000  1.0
  O  O16  1  0.80149700  0.98804300  0.11893100  1.0
  O  O17  1  0.01195700  0.19850300  0.38106900  1.0
  O  O18  1  0.19850300  0.01195700  0.88106900  1.0
  O  O19  1  0.98804300  0.80149700  0.61893100  1.0

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