SrCdO2
弹性数据 ELAMP-ID: mp-1018032 · Space group: P4/mmm (#123)
Basic Information
Formula
SrCdO2
MP-ID
mp-1018032
Elements
3
Sites
4
Density
6.1472
g/cm³
Volume
62.68
ų
Cell a
3.5525
Å
Cell b
3.5525
Å
Cell c
4.9665
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.86 | 4.9665 | 2.4 | (0,0,1) |
| 25.07 | 3.5525 | 2.1 | (1,0,0) |
| 30.95 | 2.8894 | 100.0 | (1,0,1) |
| 35.74 | 2.5120 | 66.4 | (1,1,0) |
| 36.17 | 2.4833 | 32.1 | (0,0,2) |
| 40.23 | 2.2416 | 1.2 | (1,1,1) |
| 51.45 | 1.7763 | 22.0 | (2,0,0) |
| 51.77 | 1.7660 | 43.1 | (1,1,2) |
| 61.26 | 1.5132 | 29.6 | (2,1,1) |
| 61.83 | 1.5006 | 14.4 | (1,0,3) |
| 64.50 | 1.4447 | 21.3 | (2,0,2) |
| 75.73 | 1.2560 | 6.5 | (2,2,0) |
| 76.76 | 1.2416 | 3.1 | (0,0,4) |
| 84.02 | 1.1519 | 6.4 | (3,0,1) |
| 84.53 | 1.1463 | 12.6 | (2,1,3) |
| 86.67 | 1.1234 | 9.3 | (3,1,0) |
| 86.92 | 1.1208 | 9.3 | (2,2,2) |
| 87.67 | 1.1131 | 9.1 | (1,1,4) |
Energy Properties
Formation Energy/atom
-2.18277
eV/atom
Energy/atom
-5.31986
eV/atom
Energy above Hull
0.0281
eV/atom
Uncorrected Energy
-4.9764
eV/atom
Volume/atom
15.67
ų
c/a Ratio
1.3980
Electronic Properties
Metallic
Non-metal
Band Gap
0.006
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
97.832
GPa
GVRH
53.705
GPa
Young's Modulus E
136.194
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.822
Vickers Hardness Est.
7.194
GPa
Ductility
Brittle
Anisotropy
0.028
Lame λ
62.029
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0280
Homogeneous Poisson ν
0.2680
Debye Temperature
498.0
K
Sound Velocity
3,288.5
m/s
Homogeneity
0.2680
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018032
Reference Citation
The crystal structure and related material properties of SrCdO2 were obtained from the Materials Project database (MP-ID: mp-1018032, 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_SrCdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55249900
_cell_length_b 3.55249900
_cell_length_c 4.96650200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdO2
_chemical_formula_sum 'Sr1 Cd1 O2'
_cell_volume 62.67849262
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
