CaCu(GeO3)2

High-Entropy Materials HEA

MP-ID: mp-6537 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CaCu(GeO3)2

MP-ID

mp-6537

Elements

Sites

Density

4.6767

g/cm³

Volume

489.85

Å³

Cell a

9.3429

Cell b

5.2598

Cell c

10.2602

α Angle

76.30

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
8.87	9.9681	1.0	(0,0,1)
12.99	6.8168	15.9	(1,0,1)
17.80	4.9841	9.3	(0,0,2)
19.00	4.6715	11.5	(2,0,0)
19.80	4.4833	46.7	(1,1,0)
19.96	4.4493	2.1	(1,1,1)
20.19	4.3975	1.2	(1,0,2)
23.78	3.7423	6.9	(1,1,2)
25.96	3.4323	5.4	(2,1,1)
26.15	3.4084	9.0	(2,0,2)
26.83	3.3227	6.5	(0,0,3)
28.51	3.1306	51.9	(1,0,3)
28.72	3.1086	100.0	(2,1,-1)
29.04	3.0748	6.9	(2,1,2)
29.44	3.0343	33.0	(1,1,-2)
29.96	2.9824	19.7	(1,1,3)
33.70	2.6593	86.4	(3,1,0)
33.80	2.6522	1.9	(3,1,1)
34.10	2.6294	15.5	(0,2,1)
34.36	2.6101	59.1	(2,1,3)
35.12	2.5550	1.1	(0,2,0)
35.47	2.5310	3.1	(1,2,1)
35.48	2.5300	16.4	(0,2,2)
36.04	2.4920	12.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.15620

eV/atom

Energy/atom

-6.66006

eV/atom

Energy above Hull

0.0544

eV/atom

Uncorrected Energy

-6.2479

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.0982

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008170

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 (4)

aaadolcl aaadwezo aaadzxnq aaaeptpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6537

Reference Citation

The crystal structure and related material properties of CaCu(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-6537, 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   9.34291300
_cell_length_b   5.25975100
_cell_length_c   10.26017874
_cell_angle_alpha   76.29656686
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu(GeO3)2
_chemical_formula_sum   'Ca4 Cu4 Ge8 O24'
_cell_volume   489.84743053
_cell_formula_units_Z   4
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  0.45356500  0.52972400  0.28480800  1.0
  Ca  Ca1  1  0.95356500  0.97027600  0.71519200  1.0
  Ca  Ca2  1  0.54643500  0.47027600  0.71519200  1.0
  Ca  Ca3  1  0.04643500  0.02972400  0.28480800  1.0
  Cu  Cu4  1  0.65924600  0.02857800  0.22519200  1.0
  Cu  Cu5  1  0.15924600  0.47142200  0.77480800  1.0
  Cu  Cu6  1  0.34075400  0.97142200  0.77480800  1.0
  Cu  Cu7  1  0.84075400  0.52857800  0.22519200  1.0
  Ge  Ge8  1  0.34964300  0.15480400  0.05001500  1.0
  Ge  Ge9  1  0.84964300  0.34519600  0.94998500  1.0
  Ge  Ge10  1  0.65035700  0.84519600  0.94998500  1.0
  Ge  Ge11  1  0.15035700  0.65480400  0.05001500  1.0
  Ge  Ge12  1  0.35136800  0.91760000  0.49391100  1.0
  Ge  Ge13  1  0.85136800  0.58240000  0.50608900  1.0
  Ge  Ge14  1  0.64863200  0.08240000  0.50608900  1.0
  Ge  Ge15  1  0.14863200  0.41760000  0.49391100  1.0
  O  O16  1  0.25119800  0.69227300  0.40125500  1.0
  O  O17  1  0.75119800  0.80772700  0.59874500  1.0
  O  O18  1  0.74880200  0.30772700  0.59874500  1.0
  O  O19  1  0.24880200  0.19227300  0.40125500  1.0
  O  O20  1  0.30736500  0.80931500  0.10304800  1.0
  O  O21  1  0.80736500  0.69068500  0.89695300  1.0
  O  O22  1  0.69263500  0.19068500  0.89695300  1.0
  O  O23  1  0.19263500  0.30931500  0.10304800  1.0
  O  O24  1  0.97819600  0.32487100  0.43547800  1.0
  O  O25  1  0.47819600  0.17512900  0.56452200  1.0
  O  O26  1  0.02180400  0.67512900  0.56452200  1.0
  O  O27  1  0.52180400  0.82487100  0.43547800  1.0
  O  O28  1  0.01460600  0.72942500  0.15003500  1.0
  O  O29  1  0.51460600  0.77057500  0.84996500  1.0
  O  O30  1  0.98539400  0.27057500  0.84996500  1.0
  O  O31  1  0.48539400  0.22942500  0.15003500  1.0
  O  O32  1  0.36581000  0.23934400  0.87422300  1.0
  O  O33  1  0.86581000  0.26065600  0.12577700  1.0
  O  O34  1  0.63419000  0.76065600  0.12577700  1.0
  O  O35  1  0.13419000  0.73934400  0.87422300  1.0
  O  O36  1  0.32071000  0.72228300  0.66168500  1.0
  O  O37  1  0.82071000  0.77771700  0.33831500  1.0
  O  O38  1  0.67929000  0.27771700  0.33831500  1.0
  O  O39  1  0.17929000  0.22228300  0.66168500  1.0

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