SrZrO3
Elasticity Data ELAMP-ID: mp-1020622 · Space group: P4/mbm (#127)
Basic Information
Formula
SrZrO3
MP-ID
mp-1020622
Elements
3
Sites
10
Density
5.3825
g/cm³
Volume
139.96
ų
Cell a
5.7830
Å
Cell b
5.7830
Å
Cell c
4.1852
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.23 | 4.1852 | 1.4 | (0,0,1) |
| 21.73 | 4.0892 | 1.9 | (1,1,0) |
| 30.56 | 2.9248 | 100.0 | (1,1,1) |
| 30.93 | 2.8915 | 55.7 | (2,0,0) |
| 34.69 | 2.5862 | 1.1 | (2,1,0) |
| 37.82 | 2.3789 | 3.0 | (2,0,1) |
| 41.02 | 2.2001 | 1.2 | (2,1,1) |
| 43.23 | 2.0926 | 19.2 | (0,0,2) |
| 44.30 | 2.0446 | 31.9 | (2,2,0) |
| 54.10 | 1.6952 | 22.7 | (2,0,2) |
| 54.78 | 1.6757 | 44.5 | (3,1,1) |
| 63.63 | 1.4624 | 20.2 | (2,2,2) |
| 64.45 | 1.4457 | 8.8 | (4,0,0) |
| 71.45 | 1.3203 | 8.9 | (1,1,3) |
| 73.00 | 1.2961 | 7.0 | (3,3,1) |
| 73.19 | 1.2931 | 10.8 | (4,2,0) |
| 80.80 | 1.1895 | 9.0 | (4,0,2) |
| 88.06 | 1.1092 | 11.9 | (3,1,3) |
| 88.99 | 1.1000 | 13.3 | (4,2,2) |
| 89.54 | 1.0947 | 9.8 | (5,1,1) |
Energy Properties
Formation Energy/atom
-3.64442
eV/atom
Energy/atom
-8.66122
eV/atom
Energy above Hull
0.0172
eV/atom
Uncorrected Energy
-14.7590
eV/atom
Volume/atom
14.00
ų
c/a Ratio
0.7237
Electronic Properties
Metallic
Non-metal
Band Gap
3.168
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
142.374
GPa
GVRH
89.039
GPa
Young's Modulus E
221.039
GPa
Poisson Ratio ν
0.241
Pugh Ratio K/G
1.599
Vickers Hardness Est.
12.960
GPa
Ductility
Ductile
Anisotropy
0.159
Lame λ
83.015
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
0.1590
Homogeneous Poisson ν
0.2410
Debye Temperature
754.8
K
Sound Velocity
4,510.8
m/s
Homogeneity
0.2410
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1020622
Reference Citation
The crystal structure and related material properties of SrZrO3 were obtained from the Materials Project database (MP-ID: mp-1020622, 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_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78296588
_cell_length_b 5.78296588
_cell_length_c 4.18518549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr2 Zr2 O6'
_cell_volume 139.96387922
_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
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 -0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
O O5 1 -0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.80427465 0.69572535 0.50000000 1.0
O O7 1 0.19572535 0.30427465 0.50000000 1.0
O O8 1 0.30427465 0.80427465 0.50000000 1.0
O O9 1 0.69572535 0.19572535 0.50000000 1.0
