Basic Information
Formula
SmCoP
MP-ID
mp-1019099
Elements
3
Sites
6
Density
7.0122
g/cm³
Volume
113.79
ų
Cell a
3.8909
Å
Cell b
3.8909
Å
Cell c
7.5167
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 |
|---|---|---|---|
| 11.77 | 7.5167 | 16.0 | (0,0,1) |
| 23.67 | 3.7583 | 12.8 | (0,0,2) |
| 25.78 | 3.4554 | 100.0 | (1,0,1) |
| 32.55 | 2.7513 | 28.8 | (1,1,0) |
| 33.14 | 2.7032 | 50.8 | (1,0,2) |
| 34.72 | 2.5836 | 29.3 | (1,1,1) |
| 35.84 | 2.5056 | 18.2 | (0,0,3) |
| 40.64 | 2.2200 | 88.6 | (1,1,2) |
| 42.93 | 2.1066 | 16.6 | (1,0,3) |
| 46.69 | 1.9454 | 43.7 | (2,0,0) |
| 48.33 | 1.8834 | 1.3 | (2,0,1) |
| 48.44 | 1.8792 | 3.1 | (0,0,4) |
| 49.18 | 1.8525 | 1.1 | (1,1,3) |
| 53.00 | 1.7277 | 6.0 | (2,0,2) |
| 54.10 | 1.6952 | 27.3 | (2,1,1) |
| 54.21 | 1.6922 | 26.5 | (1,0,4) |
| 58.45 | 1.5790 | 19.4 | (2,1,2) |
| 60.22 | 1.5366 | 15.8 | (2,0,3) |
| 61.70 | 1.5033 | 1.0 | (0,0,5) |
| 65.29 | 1.4292 | 9.6 | (2,1,3) |
| 68.17 | 1.3756 | 13.7 | (2,2,0) |
| 69.55 | 1.3516 | 3.9 | (2,0,4) |
| 71.52 | 1.3192 | 16.2 | (1,1,5) |
| 73.28 | 1.2918 | 2.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.94520
eV/atom
Energy/atom
-6.70102
eV/atom
Energy above Hull
0.0982
eV/atom
Uncorrected Energy
-6.7010
eV/atom
Volume/atom
18.97
ų
c/a Ratio
1.9319
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9338
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.016990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
2.1716
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.146%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4270
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.809
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019099
Reference Citation
The crystal structure and related material properties of SmCoP were obtained from the Materials Project database (MP-ID: mp-1019099, 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_SmCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89087600
_cell_length_b 3.89087600
_cell_length_c 7.51665100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoP
_chemical_formula_sum 'Sm2 Co2 P2'
_cell_volume 113.79394845
_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 0.29874500 1.0
Sm Sm1 1 0.50000000 0.00000000 0.70125500 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.00000000 0.50000000 0.83673200 1.0
P P5 1 0.50000000 0.00000000 0.16326800 1.0
