Basic Information
Formula
SmCuP2
MP-ID
mp-8287
Elements
3
Sites
8
Density
6.5151
g/cm³
Volume
140.62
ų
Cell a
3.7599
Å
Cell b
3.7599
Å
Cell c
10.2961
Å
α Angle
100.52
°
β Angle
100.52
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 8.89 | 9.9470 | 25.2 | (0,0,1) |
| 17.83 | 4.9735 | 9.4 | (0,0,2) |
| 24.09 | 3.6945 | 49.2 | (1,0,-1) |
| 24.09 | 3.6945 | 16.4 | (0,1,0) |
| 26.89 | 3.3157 | 4.2 | (0,0,3) |
| 27.27 | 3.2707 | 11.9 | (1,0,-2) |
| 27.27 | 3.2707 | 4.0 | (0,1,1) |
| 32.77 | 2.7327 | 37.4 | (1,0,-3) |
| 32.77 | 2.7327 | 37.4 | (1,0,2) |
| 33.71 | 2.6586 | 9.4 | (1,1,-1) |
| 34.93 | 2.5685 | 2.7 | (1,1,0) |
| 36.12 | 2.4867 | 26.9 | (0,0,4) |
| 38.39 | 2.3447 | 33.3 | (1,1,-3) |
| 38.39 | 2.3447 | 100.0 | (1,-1,2) |
| 39.76 | 2.2672 | 5.9 | (1,0,-4) |
| 47.73 | 1.9055 | 15.7 | (1,0,-5) |
| 47.73 | 1.9055 | 15.7 | (1,0,4) |
| 48.42 | 1.8799 | 40.7 | (2,0,-1) |
| 49.33 | 1.8472 | 1.6 | (2,0,-2) |
| 52.00 | 1.7585 | 1.4 | (2,0,-3) |
| 52.00 | 1.7585 | 1.4 | (2,0,1) |
| 54.79 | 1.6755 | 3.6 | (2,1,-2) |
| 54.79 | 1.6755 | 10.8 | (2,1,-1) |
| 56.25 | 1.6354 | 1.2 | (2,0,-4) |
Energy Properties
Formation Energy/atom
-0.95222
eV/atom
Energy/atom
-15.59818
eV/atom
Energy above Hull
0.0203
eV/atom
Uncorrected Energy
-15.5982
eV/atom
Volume/atom
17.58
ų
c/a Ratio
2.7384
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.455
Family
Interstitial Alloy
Matrix Element
P · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8287
Reference Citation
The crystal structure and related material properties of SmCuP2 were obtained from the Materials Project database (MP-ID: mp-8287, 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_SmCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75986401
_cell_length_b 3.75986389
_cell_length_c 10.29612927
_cell_angle_alpha 100.52045453
_cell_angle_beta 100.52045008
_cell_angle_gamma 89.99999125
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuP2
_chemical_formula_sum 'Sm2 Cu2 P4'
_cell_volume 140.61593760
_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 0.88371003 0.88371003 0.76742007 1.0
Sm Sm1 1 0.11628997 0.11628997 0.23257993 1.0
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu3 1 0.25000000 0.75000000 0.50000000 1.0
P P4 1 0.67658541 0.67658541 0.35317082 1.0
P P5 1 0.32341459 0.32341459 0.64682918 1.0
P P6 1 0.50000000 -0.00000000 0.00000000 1.0
P P7 1 0.00000000 0.50000000 0.00000000 1.0
