SmCuSeO
弹性数据 ELAMP-ID: mp-9194 · Space group: P4/nmm (#129)
Basic Information
Formula
SmCuSeO
MP-ID
mp-9194
Elements
4
Sites
8
Density
7.4062
g/cm³
Volume
138.50
ų
Cell a
3.9703
Å
Cell b
3.9703
Å
Cell c
8.7865
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.07 | 8.7865 | 1.2 | (0,0,1) |
| 24.61 | 3.6180 | 5.8 | (1,0,1) |
| 30.34 | 2.9456 | 100.0 | (1,0,2) |
| 30.52 | 2.9288 | 5.0 | (0,0,3) |
| 31.88 | 2.8074 | 19.8 | (1,1,0) |
| 33.51 | 2.6742 | 23.5 | (1,1,1) |
| 38.04 | 2.3656 | 27.6 | (1,1,2) |
| 38.18 | 2.3569 | 12.5 | (1,0,3) |
| 41.09 | 2.1966 | 1.6 | (0,0,4) |
| 45.70 | 1.9851 | 35.1 | (2,0,0) |
| 47.29 | 1.9221 | 7.8 | (1,0,4) |
| 52.04 | 1.7573 | 4.2 | (0,0,5) |
| 52.59 | 1.7404 | 1.6 | (2,1,1) |
| 52.93 | 1.7300 | 28.7 | (1,1,4) |
| 55.85 | 1.6462 | 35.5 | (2,1,2) |
| 55.96 | 1.6432 | 3.8 | (2,0,3) |
| 57.34 | 1.6069 | 2.3 | (1,0,5) |
| 61.03 | 1.5183 | 6.3 | (2,1,3) |
| 62.34 | 1.4896 | 1.8 | (1,1,5) |
| 63.13 | 1.4728 | 2.1 | (2,0,4) |
| 63.53 | 1.4644 | 2.7 | (0,0,6) |
| 66.63 | 1.4037 | 10.9 | (2,2,0) |
| 67.88 | 1.3809 | 5.3 | (2,1,4) |
| 68.26 | 1.3739 | 2.7 | (1,0,6) |
Energy Properties
Formation Energy/atom
-2.11852
eV/atom
Energy/atom
-6.43394
eV/atom
Energy above Hull
0.0613
eV/atom
Uncorrected Energy
-6.2622
eV/atom
Volume/atom
17.31
ų
c/a Ratio
2.2131
Electronic Properties
Metallic
Non-metal
Band Gap
1.340
eV
Direct Gap
Yes
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
74.998
GPa
GVRH
35.782
GPa
Young's Modulus E
92.617
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.096
Vickers Hardness Est.
3.822
GPa
Ductility
Brittle
Anisotropy
0.725
Lame λ
51.143
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7250
Homogeneous Poisson ν
0.2940
Debye Temperature
478.1
K
Sound Velocity
2,453.4
m/s
Homogeneity
0.2940
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9194
Reference Citation
The crystal structure and related material properties of SmCuSeO were obtained from the Materials Project database (MP-ID: mp-9194, 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_SmCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97024700
_cell_length_b 3.97024700
_cell_length_c 8.78653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuSeO
_chemical_formula_sum 'Sm2 Cu2 Se2 O2'
_cell_volume 138.50090047
_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
Sm Sm0 1 0.00000000 0.50000000 0.63392800 1.0
Sm Sm1 1 0.50000000 0.00000000 0.36607200 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.17714400 1.0
Se Se5 1 0.50000000 0.00000000 0.82285600 1.0
O O6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
