Basic Information
Formula
Sm2Mn12P7
MP-ID
mp-1005829
Elements
3
Sites
21
Density
7.1495
g/cm³
Volume
273.32
ų
Cell a
9.3243
Å
Cell b
9.3243
Å
Cell c
3.6300
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 |
|---|---|---|---|
| 10.96 | 8.0751 | 4.3 | (1,0,-1,0) |
| 19.04 | 4.6622 | 5.3 | (2,-1,-1,0) |
| 22.02 | 4.0376 | 1.4 | (2,0,-2,0) |
| 26.93 | 3.3109 | 12.9 | (1,0,-1,1) |
| 29.26 | 3.0521 | 3.3 | (3,-2,-1,0) |
| 29.26 | 3.0521 | 6.6 | (3,-1,-2,0) |
| 31.23 | 2.8642 | 2.0 | (2,-1,-1,1) |
| 33.19 | 2.6994 | 7.3 | (2,0,-2,1) |
| 33.29 | 2.6917 | 11.1 | (3,0,-3,0) |
| 38.54 | 2.3361 | 100.0 | (3,-1,-2,1) |
| 38.62 | 2.3311 | 12.3 | (4,-2,-2,0) |
| 40.27 | 2.2396 | 10.2 | (4,-1,-3,0) |
| 41.78 | 2.1621 | 8.1 | (3,0,-3,1) |
| 44.90 | 2.0188 | 8.6 | (4,0,-4,0) |
| 46.29 | 1.9615 | 2.3 | (4,-2,-2,1) |
| 47.71 | 1.9060 | 8.8 | (4,-1,-3,1) |
| 47.71 | 1.9060 | 4.4 | (3,1,-4,1) |
| 49.18 | 1.8526 | 3.6 | (5,-2,-3,0) |
| 50.27 | 1.8150 | 16.8 | (0,0,0,2) |
| 51.89 | 1.7621 | 17.1 | (5,-1,-4,0) |
| 55.71 | 1.6501 | 10.8 | (5,-2,-3,1) |
| 59.23 | 1.5600 | 2.7 | (3,-1,-2,2) |
| 59.48 | 1.5541 | 3.5 | (6,-3,-3,0) |
| 61.63 | 1.5049 | 3.8 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.67897
eV/atom
Energy/atom
-8.16895
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.1690
eV/atom
Volume/atom
13.02
ų
c/a Ratio
0.3893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.3232
μB
Mag. Ordering
FiM
Mag. Sites
14
Magnetization/Volume
0.056060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.725
Family
Interstitial Alloy
Matrix Element
Mn · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005829
Reference Citation
The crystal structure and related material properties of Sm2Mn12P7 were obtained from the Materials Project database (MP-ID: mp-1005829, 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_Sm2Mn12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32432447
_cell_length_b 9.32432447
_cell_length_c 3.62999900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mn12P7
_chemical_formula_sum 'Sm2 Mn12 P7'
_cell_volume 273.32029330
_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 0.66666700 0.33333300 0.00000000 1.0
Sm Sm1 1 0.33333300 0.66666700 0.50000000 1.0
Mn Mn2 1 0.42547800 0.04746600 0.50000000 1.0
Mn Mn3 1 0.95253400 0.37801300 0.50000000 1.0
Mn Mn4 1 0.62198700 0.57452200 0.50000000 1.0
Mn Mn5 1 0.15435300 0.27374100 0.50000000 1.0
Mn Mn6 1 0.72625900 0.88061200 0.50000000 1.0
Mn Mn7 1 0.11938800 0.84564700 0.50000000 1.0
Mn Mn8 1 0.39027300 0.43468200 0.00000000 1.0
Mn Mn9 1 0.56531800 0.95559100 0.00000000 1.0
Mn Mn10 1 0.04440900 0.60972700 0.00000000 1.0
Mn Mn11 1 0.22186300 0.10084600 0.00000000 1.0
Mn Mn12 1 0.89915400 0.12101700 0.00000000 1.0
Mn Mn13 1 0.87898300 0.77813700 0.00000000 1.0
P P14 1 0.12243200 0.40410800 0.00000000 1.0
P P15 1 0.59589200 0.71832300 0.00000000 1.0
P P16 1 0.28167700 0.87756800 0.00000000 1.0
P P17 1 0.00000000 0.00000000 0.50000000 1.0
P P18 1 0.40665300 0.28843500 0.50000000 1.0
P P19 1 0.71156500 0.11821800 0.50000000 1.0
P P20 1 0.88178200 0.59334700 0.50000000 1.0
