Basic Information
Formula
Sm2Co12P7
MP-ID
mp-1005690
Elements
3
Sites
21
Density
7.8707
g/cm³
Volume
258.39
ų
Cell a
9.0744
Å
Cell b
9.0744
Å
Cell c
3.6233
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.26 | 7.8587 | 4.4 | (1,0,-1,0) |
| 19.57 | 4.5372 | 3.9 | (2,-1,-1,0) |
| 22.63 | 3.9293 | 2.8 | (2,0,-2,0) |
| 27.10 | 3.2904 | 15.7 | (1,0,-1,1) |
| 30.09 | 2.9703 | 15.3 | (3,-1,-2,0) |
| 31.60 | 2.8313 | 2.8 | (2,-1,-1,1) |
| 33.65 | 2.6637 | 6.9 | (2,0,-2,1) |
| 34.23 | 2.6196 | 4.7 | (3,-3,0,0) |
| 34.23 | 2.6196 | 9.5 | (3,0,-3,0) |
| 39.22 | 2.2971 | 50.0 | (3,-2,-1,1) |
| 39.22 | 2.2971 | 100.0 | (3,-1,-2,1) |
| 39.73 | 2.2686 | 14.6 | (4,-2,-2,0) |
| 41.43 | 2.1796 | 11.0 | (4,-1,-3,0) |
| 42.59 | 2.1229 | 9.9 | (3,0,-3,1) |
| 46.21 | 1.9647 | 12.3 | (4,0,-4,0) |
| 47.27 | 1.9228 | 2.0 | (4,-2,-2,1) |
| 48.76 | 1.8677 | 13.7 | (4,-1,-3,1) |
| 50.37 | 1.8117 | 25.2 | (0,0,0,2) |
| 50.63 | 1.8029 | 7.0 | (5,-2,-3,0) |
| 53.43 | 1.7149 | 24.2 | (5,-1,-4,0) |
| 57.06 | 1.6141 | 14.2 | (5,-2,-3,1) |
| 58.75 | 1.5717 | 1.1 | (5,0,-5,0) |
| 59.79 | 1.5467 | 4.3 | (3,-1,-2,2) |
| 61.29 | 1.5124 | 4.3 | (6,-3,-3,0) |
Energy Properties
Formation Energy/atom
-0.75649
eV/atom
Energy/atom
-7.08728
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.0873
eV/atom
Volume/atom
12.30
ų
c/a Ratio
0.3993
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.1234
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.019830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
1.1416
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.250%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2807
smaller = more stable mixing
VEC
7.381
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.244
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005690
Reference Citation
The crystal structure and related material properties of Sm2Co12P7 were obtained from the Materials Project database (MP-ID: mp-1005690, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Sm2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07440230
_cell_length_b 9.07440230
_cell_length_c 3.62334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Co12P7
_chemical_formula_sum 'Sm2 Co12 P7'
_cell_volume 258.39011105
_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
Sm Sm0 1 0.33333300 0.66666700 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.09944600 0.39190900 0.00000000 1.0
Co Co3 1 0.60809100 0.70753700 0.00000000 1.0
Co Co4 1 0.29246300 0.90055400 0.00000000 1.0
Co Co5 1 0.04848300 0.76643000 0.50000000 1.0
Co Co6 1 0.23357000 0.28205300 0.50000000 1.0
Co Co7 1 0.71794700 0.95151700 0.50000000 1.0
Co Co8 1 0.81825000 0.60426000 0.00000000 1.0
Co Co9 1 0.39574000 0.21399000 0.00000000 1.0
Co Co10 1 0.78601000 0.18175000 0.00000000 1.0
Co Co11 1 0.89889000 0.43613200 0.50000000 1.0
Co Co12 1 0.56386800 0.46275800 0.50000000 1.0
Co Co13 1 0.53724200 0.10111000 0.50000000 1.0
P P14 1 0.77433500 0.73245600 0.50000000 1.0
P P15 1 0.26754400 0.04187900 0.50000000 1.0
P P16 1 0.95812100 0.22566500 0.50000000 1.0
P P17 1 0.66666700 0.33333300 0.00000000 1.0
P P18 1 0.07000100 0.62717300 0.00000000 1.0
P P19 1 0.37282700 0.44282800 0.00000000 1.0
P P20 1 0.55717200 0.92999900 0.00000000 1.0
