MgCu(GeO3)2

High-Entropy Materials HEA

MP-ID: mp-1042890 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

MgCu(GeO3)2

MP-ID

mp-1042890

Elements

Sites

Density

4.5531

g/cm³

Volume

240.07

Å³

Cell a

6.8898

Cell b

6.8898

Cell c

5.3060

α Angle

77.54

β Angle

77.54

γ Angle

85.97

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
13.16	6.7254	9.4	(1,0,0)
18.42	4.8158	5.7	(1,1,0)
18.89	4.6976	14.8	(1,-1,0)
19.64	4.5207	29.3	(1,0,1)
24.06	3.6988	5.3	(1,0,-1)
25.86	3.4458	34.2	(1,-1,1)
26.51	3.3627	19.7	(2,0,0)
28.67	3.1132	100.0	(2,0,1)
29.40	3.0381	94.0	(2,1,0)
29.77	3.0014	11.7	(2,1,1)
30.00	2.9782	4.2	(2,-1,0)
33.48	2.6768	66.7	(2,-1,1)
34.79	2.5785	7.0	(1,1,2)
34.92	2.5692	70.7	(2,0,-1)
35.41	2.5350	44.3	(0,0,2)
37.35	2.4079	3.8	(2,2,0)
38.32	2.3488	13.1	(2,-2,0)
38.57	2.3345	2.3	(2,1,-1)
39.43	2.2853	28.5	(2,1,2)
39.88	2.2603	2.3	(2,0,2)
40.23	2.2418	1.9	(3,0,0)
40.43	2.2309	1.5	(1,-1,2)
40.51	2.2270	2.6	(3,0,1)
40.53	2.2256	7.1	(1,0,-2)

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Energy Properties

Formation Energy/atom

-2.02221

eV/atom

Energy/atom

-6.48856

eV/atom

Energy above Hull

0.0962

eV/atom

Uncorrected Energy

-6.0764

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

0.7701

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008330

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

1.1433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8206

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.985

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachiub aaadxdco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042890

Reference Citation

The crystal structure and related material properties of MgCu(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-1042890, 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_MgCu(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88979196
_cell_length_b   6.88979196
_cell_length_c   5.30599590
_cell_angle_alpha   77.53830826
_cell_angle_beta   77.53830826
_cell_angle_gamma   85.97089846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu(GeO3)2
_chemical_formula_sum   'Mg2 Cu2 Ge4 O12'
_cell_volume   240.06922506
_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
  Mg  Mg0  1  0.75365300  0.24634700  0.75000000  1.0
  Mg  Mg1  1  0.24634700  0.75365300  0.25000000  1.0
  Cu  Cu2  1  0.10694700  0.89305300  0.75000000  1.0
  Cu  Cu3  1  0.89305300  0.10694700  0.25000000  1.0
  Ge  Ge4  1  0.20347000  0.38745600  0.77576300  1.0
  Ge  Ge5  1  0.61254400  0.79653000  0.72423700  1.0
  Ge  Ge6  1  0.79653000  0.61254400  0.22423700  1.0
  Ge  Ge7  1  0.38745600  0.20347000  0.27576300  1.0
  O  O8  1  0.41223000  0.29549500  0.55923400  1.0
  O  O9  1  0.70450500  0.58777000  0.94076600  1.0
  O  O10  1  0.58777000  0.70450500  0.44076600  1.0
  O  O11  1  0.29549500  0.41223000  0.05923400  1.0
  O  O12  1  0.62051200  0.13454900  0.11737800  1.0
  O  O13  1  0.86545100  0.37948800  0.38262200  1.0
  O  O14  1  0.37948800  0.86545100  0.88262200  1.0
  O  O15  1  0.13454900  0.62051200  0.61737800  1.0
  O  O16  1  0.01642200  0.20459600  0.87997400  1.0
  O  O17  1  0.79540400  0.98357800  0.62002600  1.0
  O  O18  1  0.98357800  0.79540400  0.12002600  1.0
  O  O19  1  0.20459600  0.01642200  0.37997400  1.0

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