MgSiO3
Elasticity Data ELAMP-ID: mp-1016928 · Space group: Pm-3m (#221)
Basic Information
Formula
MgSiO3
MP-ID
mp-1016928
Elements
3
Sites
5
Density
3.7987
g/cm³
Volume
43.88
ų
Cell a
3.5272
Å
Cell b
3.5272
Å
Cell c
3.5272
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.25 | 3.5272 | 36.4 | (1,0,0) |
| 36.01 | 2.4941 | 88.2 | (1,1,0) |
| 44.49 | 2.0364 | 43.1 | (1,1,1) |
| 51.84 | 1.7636 | 100.0 | (2,0,0) |
| 58.51 | 1.5774 | 7.9 | (2,1,0) |
| 64.74 | 1.4400 | 35.5 | (2,1,1) |
| 76.37 | 1.2471 | 52.5 | (2,2,0) |
| 81.94 | 1.1757 | 3.5 | (2,2,1) |
| 87.44 | 1.1154 | 16.5 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.76378
eV/atom
Energy/atom
-7.14372
eV/atom
Energy above Hull
0.4673
eV/atom
Uncorrected Energy
-6.7315
eV/atom
Volume/atom
8.78
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.557
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
230.404
GPa
GVRH
135.037
GPa
Young's Modulus E
338.902
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.706
Vickers Hardness Est.
15.874
GPa
Ductility
Ductile
Anisotropy
0.530
Lame λ
140.379
GPa
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
0.200
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5300
Homogeneous Poisson ν
0.2550
Debye Temperature
1,186.9
K
Sound Velocity
6,623.0
m/s
Homogeneity
0.2550
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016928
Reference Citation
The crystal structure and related material properties of MgSiO3 were obtained from the Materials Project database (MP-ID: mp-1016928, 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_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52721800
_cell_length_b 3.52721800
_cell_length_c 3.52721800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiO3
_chemical_formula_sum 'Mg1 Si1 O3'
_cell_volume 43.88306027
_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 0.00000000 1.0
Si Si1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
