SmMn2
传统材料 TRAMP-ID: mp-1095689 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SmMn2
MP-ID
mp-1095689
Elements
2
Sites
12
Density
8.3271
g/cm³
Volume
207.58
ų
Cell a
5.3864
Å
Cell b
5.3864
Å
Cell c
8.2615
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 19.03 | 4.6647 | 9.7 | (1,0,-1,0) |
| 21.51 | 4.1308 | 8.5 | (0,0,0,2) |
| 21.88 | 4.0620 | 8.9 | (1,0,-1,1) |
| 28.87 | 3.0925 | 16.7 | (1,0,-1,2) |
| 33.27 | 2.6932 | 66.5 | (2,-1,-1,0) |
| 37.94 | 2.3714 | 78.9 | (1,0,-1,3) |
| 38.60 | 2.3324 | 10.4 | (2,0,-2,0) |
| 38.60 | 2.3324 | 5.2 | (2,-2,0,0) |
| 39.96 | 2.2560 | 100.0 | (2,-1,-1,2) |
| 40.17 | 2.2446 | 49.5 | (2,0,-2,1) |
| 43.83 | 2.0654 | 7.4 | (0,0,0,4) |
| 48.18 | 1.8885 | 2.6 | (1,0,-1,4) |
| 51.34 | 1.7798 | 3.6 | (2,0,-2,3) |
| 51.86 | 1.7631 | 2.6 | (3,-1,-2,0) |
| 53.12 | 1.7243 | 1.3 | (3,-1,-2,1) |
| 56.77 | 1.6216 | 3.6 | (3,-1,-2,2) |
| 59.34 | 1.5575 | 12.2 | (1,0,-1,5) |
| 59.44 | 1.5549 | 12.5 | (3,0,-3,0) |
| 62.56 | 1.4849 | 38.0 | (3,-1,-2,3) |
| 63.98 | 1.4552 | 24.1 | (3,0,-3,2) |
| 68.10 | 1.3769 | 2.4 | (0,0,0,6) |
| 69.75 | 1.3483 | 25.6 | (2,0,-2,5) |
| 69.85 | 1.3466 | 21.9 | (4,-2,-2,0) |
| 71.43 | 1.3206 | 1.9 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
0.14774
eV/atom
Energy/atom
-19.55213
eV/atom
Energy above Hull
0.1477
eV/atom
Uncorrected Energy
-7.5331
eV/atom
Volume/atom
17.30
ų
c/a Ratio
1.5338
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.9479
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.043110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.689
Family
Binary Alloy
Matrix Element
Mn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095689
Reference Citation
The crystal structure and related material properties of SmMn2 were obtained from the Materials Project database (MP-ID: mp-1095689, 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_SmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38637784
_cell_length_b 5.38637784
_cell_length_c 8.26151000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999806
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMn2
_chemical_formula_sum 'Sm4 Mn8'
_cell_volume 207.57913739
_cell_formula_units_Z 4
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 0.44188300 1.0
Sm Sm1 1 0.66666700 0.33333300 0.55811700 1.0
Sm Sm2 1 0.66666700 0.33333300 0.94188300 1.0
Sm Sm3 1 0.33333300 0.66666700 0.05811700 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.83757500 0.16242500 0.25000000 1.0
Mn Mn7 1 0.83757500 0.67515100 0.25000000 1.0
Mn Mn8 1 0.32484900 0.16242500 0.25000000 1.0
Mn Mn9 1 0.16242500 0.83757500 0.75000000 1.0
Mn Mn10 1 0.16242500 0.32484900 0.75000000 1.0
Mn Mn11 1 0.67515100 0.83757500 0.75000000 1.0
