Mg6CuSiO8
High-Entropy Materials HEAMP-ID: mp-1032273 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CuSiO8
MP-ID
mp-1032273
Elements
4
Sites
16
Density
3.8567
g/cm³
Volume
157.35
ų
Cell a
4.2541
Å
Cell b
4.2541
Å
Cell c
8.6946
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.17 | 8.6946 | 22.0 | (0,0,1) |
| 20.43 | 4.3473 | 5.5 | (0,0,2) |
| 20.88 | 4.2541 | 6.9 | (1,0,0) |
| 23.28 | 3.8213 | 8.2 | (1,0,1) |
| 29.38 | 3.0405 | 6.5 | (1,0,2) |
| 29.70 | 3.0081 | 4.2 | (1,1,0) |
| 30.85 | 2.8982 | 2.3 | (0,0,3) |
| 31.47 | 2.8428 | 6.7 | (1,1,1) |
| 36.32 | 2.4737 | 32.3 | (1,1,2) |
| 37.55 | 2.3952 | 6.1 | (1,0,3) |
| 41.55 | 2.1737 | 52.9 | (0,0,4) |
| 42.50 | 2.1271 | 100.0 | (2,0,0) |
| 43.35 | 2.0871 | 3.3 | (1,1,3) |
| 43.82 | 2.0661 | 2.5 | (2,0,1) |
| 46.94 | 1.9356 | 1.6 | (1,0,4) |
| 47.59 | 1.9106 | 2.2 | (2,0,2) |
| 47.81 | 1.9025 | 1.6 | (2,1,0) |
| 49.01 | 1.8585 | 2.4 | (2,1,1) |
| 51.90 | 1.7618 | 1.4 | (1,1,4) |
| 52.50 | 1.7429 | 2.5 | (2,1,2) |
| 53.43 | 1.7148 | 1.7 | (2,0,3) |
| 57.99 | 1.5904 | 2.9 | (2,1,3) |
| 60.94 | 1.5203 | 58.3 | (2,0,4) |
| 61.67 | 1.5041 | 28.4 | (2,2,0) |
Energy Properties
Formation Energy/atom
-2.50328
eV/atom
Energy/atom
-6.18396
eV/atom
Energy above Hull
0.4216
eV/atom
Uncorrected Energy
-5.8405
eV/atom
Volume/atom
9.83
ų
c/a Ratio
2.0438
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0050
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.063
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.5995
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.425%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0076
smaller = more stable mixing
VEC
3.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.109
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1032273
Reference Citation
The crystal structure and related material properties of Mg6CuSiO8 were obtained from the Materials Project database (MP-ID: mp-1032273, 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_Mg6CuSiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25412800
_cell_length_b 4.25412800
_cell_length_c 8.69459700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuSiO8
_chemical_formula_sum 'Mg6 Cu1 Si1 O8'
_cell_volume 157.35138249
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.25028800 1.0
Mg Mg3 1 0.00000000 0.50000000 0.74971200 1.0
Mg Mg4 1 0.50000000 0.00000000 0.25028800 1.0
Mg Mg5 1 0.50000000 0.00000000 0.74971200 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.26525300 1.0
O O9 1 0.00000000 0.00000000 0.73474700 1.0
O O10 1 0.50000000 0.50000000 0.24222900 1.0
O O11 1 0.50000000 0.50000000 0.75777100 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.50000000 0.50000000 1.0
O O14 1 0.50000000 0.00000000 0.00000000 1.0
O O15 1 0.50000000 0.00000000 0.50000000 1.0
