MgZrO3
Elasticity Data ELAMP-ID: mp-1017000 · Space group: Pm-3m (#221)
Basic Information
Formula
MgZrO3
MP-ID
mp-1017000
Elements
3
Sites
5
Density
3.8454
g/cm³
Volume
70.62
ų
Cell a
4.1333
Å
Cell b
4.1333
Å
Cell c
4.1333
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.50 | 4.1333 | 86.4 | (1,0,0) |
| 30.59 | 2.9227 | 100.0 | (1,1,0) |
| 37.70 | 2.3864 | 1.2 | (1,1,1) |
| 43.80 | 2.0667 | 48.1 | (2,0,0) |
| 49.30 | 1.8485 | 33.4 | (2,1,0) |
| 54.37 | 1.6874 | 39.9 | (2,1,1) |
| 63.68 | 1.4614 | 27.7 | (2,2,0) |
| 68.05 | 1.3778 | 14.7 | (3,0,0) |
| 72.29 | 1.3071 | 17.0 | (3,1,0) |
| 76.43 | 1.2462 | 1.3 | (3,1,1) |
| 80.50 | 1.1932 | 8.8 | (2,2,2) |
| 84.52 | 1.1464 | 6.4 | (3,2,0) |
| 88.51 | 1.1047 | 20.3 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.83593
eV/atom
Energy/atom
-7.84034
eV/atom
Energy above Hull
0.6676
eV/atom
Uncorrected Energy
-7.4281
eV/atom
Volume/atom
14.12
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.632
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
157.164
GPa
GVRH
66.663
GPa
Young's Modulus E
175.216
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.358
Vickers Hardness Est.
5.555
GPa
Ductility
Brittle
Anisotropy
1.598
Lame λ
112.722
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
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5980
Homogeneous Poisson ν
0.3140
Debye Temperature
644.1
K
Sound Velocity
4,659.1
m/s
Homogeneity
0.3140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017000
Reference Citation
The crystal structure and related material properties of MgZrO3 were obtained from the Materials Project database (MP-ID: mp-1017000, 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_MgZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13332600
_cell_length_b 4.13332600
_cell_length_c 4.13332600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrO3
_chemical_formula_sum 'Mg1 Zr1 O3'
_cell_volume 70.61532785
_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
Zr Zr1 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
