CaMgSiO4
Elasticity Data ELAMP-ID: mp-6493 · Space group: Pnma (#62)
Basic Information
Formula
CaMgSiO4
MP-ID
mp-6493
Elements
4
Sites
28
Density
2.9571
g/cm³
Volume
351.45
ų
Cell a
4.8689
Å
Cell b
6.4313
Å
Cell c
11.2236
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 15.79 | 5.6118 | 10.9 | (0,0,2) |
| 19.88 | 4.4667 | 2.5 | (1,0,1) |
| 21.01 | 4.2284 | 26.8 | (0,1,2) |
| 22.91 | 3.8819 | 14.1 | (1,1,0) |
| 24.20 | 3.6776 | 17.2 | (1,0,2) |
| 24.26 | 3.6687 | 49.4 | (1,1,1) |
| 27.74 | 3.2156 | 28.4 | (0,2,0) |
| 27.95 | 3.1925 | 9.3 | (1,1,2) |
| 30.12 | 2.9666 | 42.6 | (1,0,3) |
| 31.89 | 2.8059 | 1.7 | (0,0,4) |
| 32.08 | 2.7901 | 5.6 | (0,2,2) |
| 33.26 | 2.6938 | 100.0 | (1,1,3) |
| 34.36 | 2.6097 | 65.8 | (1,2,1) |
| 34.89 | 2.5718 | 25.1 | (0,1,4) |
| 36.98 | 2.4311 | 14.4 | (1,0,4) |
| 37.14 | 2.4208 | 24.0 | (1,2,2) |
| 37.81 | 2.3791 | 8.2 | (2,0,1) |
| 39.63 | 2.2740 | 1.1 | (1,1,4) |
| 40.39 | 2.2334 | 2.8 | (2,0,2) |
| 40.42 | 2.2313 | 7.2 | (2,1,1) |
| 41.41 | 2.1804 | 1.5 | (1,2,3) |
| 42.77 | 2.1142 | 1.4 | (0,2,4) |
| 42.87 | 2.1098 | 2.7 | (2,1,2) |
| 44.40 | 2.0405 | 1.9 | (2,0,3) |
Energy Properties
Formation Energy/atom
-3.36092
eV/atom
Energy/atom
-7.48282
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.0902
eV/atom
Volume/atom
12.55
ų
c/a Ratio
2.3052
Electronic Properties
Metallic
Non-metal
Band Gap
4.629
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
100.479
GPa
GVRH
54.985
GPa
Young's Modulus E
139.507
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.827
Vickers Hardness Est.
7.297
GPa
Ductility
Brittle
Anisotropy
0.158
Lame λ
63.822
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.143
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1580
Homogeneous Poisson ν
0.2690
Debye Temperature
732.2
K
Sound Velocity
4,797.8
m/s
Homogeneity
0.2690
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6493
Reference Citation
The crystal structure and related material properties of CaMgSiO4 were obtained from the Materials Project database (MP-ID: mp-6493, 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_CaMgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86888300
_cell_length_b 6.43127100
_cell_length_c 11.22358900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgSiO4
_chemical_formula_sum 'Ca4 Mg4 Si4 O16'
_cell_volume 351.44543251
_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 0.02084300 0.75000000 0.27706800 1.0
Ca Ca1 1 0.97915700 0.25000000 0.72293200 1.0
Ca Ca2 1 0.47915700 0.75000000 0.77706800 1.0
Ca Ca3 1 0.52084300 0.25000000 0.22293200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.50000000 1.0
Si Si8 1 0.08932100 0.25000000 0.41878900 1.0
Si Si9 1 0.41067900 0.25000000 0.91878900 1.0
Si Si10 1 0.91067900 0.75000000 0.58121100 1.0
Si Si11 1 0.58932100 0.75000000 0.08121100 1.0
O O12 1 0.22796900 0.45530700 0.35264800 1.0
O O13 1 0.72796900 0.54469300 0.14735200 1.0
O O14 1 0.77203100 0.95530700 0.64735200 1.0
O O15 1 0.27203100 0.04469300 0.85264800 1.0
O O16 1 0.77203100 0.54469300 0.64735200 1.0
O O17 1 0.27203100 0.45530700 0.85264800 1.0
O O18 1 0.22796900 0.04469300 0.35264800 1.0
O O19 1 0.72796900 0.95530700 0.14735200 1.0
O O20 1 0.74765800 0.75000000 0.94876000 1.0
O O21 1 0.24765800 0.25000000 0.55124000 1.0
O O22 1 0.25234200 0.25000000 0.05124000 1.0
O O23 1 0.75234200 0.75000000 0.44876000 1.0
O O24 1 0.25370500 0.75000000 0.07762600 1.0
O O25 1 0.75370500 0.25000000 0.42237400 1.0
O O26 1 0.74629500 0.25000000 0.92237400 1.0
O O27 1 0.24629500 0.75000000 0.57762600 1.0
