Sm2F
传统材料 TRAMP-ID: mp-32958 · Space group: Cm (#8)
Basic Information
Formula
Sm2F
MP-ID
mp-32958
Elements
2
Sites
15
Density
6.5677
g/cm³
Volume
404.18
ų
Cell a
13.8886
Å
Cell b
13.8886
Å
Cell c
7.6344
Å
α Angle
82.08
°
β Angle
82.08
°
γ Angle
16.09
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 28.20 | 3.1644 | 100.0 | (3,2,0) |
| 28.55 | 3.1267 | 48.9 | (3,3,2) |
| 28.56 | 3.1254 | 48.8 | (2,2,-2) |
| 32.88 | 2.7237 | 58.5 | (1,0,2) |
| 32.89 | 2.7236 | 29.1 | (5,5,0) |
| 46.73 | 1.9438 | 14.3 | (1,-1,0) |
| 47.18 | 1.9262 | 27.5 | (6,5,2) |
| 47.20 | 1.9256 | 27.5 | (5,4,-2) |
| 47.65 | 1.9086 | 13.4 | (1,1,4) |
| 55.68 | 1.6508 | 15.1 | (4,2,2) |
| 55.69 | 1.6506 | 15.1 | (3,1,-2) |
| 55.89 | 1.6451 | 14.9 | (8,7,0) |
| 56.08 | 1.6400 | 7.2 | (8,8,2) |
| 56.10 | 1.6394 | 7.2 | (7,7,-2) |
| 56.28 | 1.6345 | 14.4 | (4,3,4) |
| 56.30 | 1.6342 | 14.4 | (2,1,-4) |
| 58.32 | 1.5822 | 11.6 | (6,4,0) |
| 59.09 | 1.5633 | 5.6 | (6,6,4) |
| 59.12 | 1.5627 | 5.5 | (4,4,-4) |
| 68.95 | 1.3619 | 8.7 | (2,0,4) |
| 68.96 | 1.3618 | 4.3 | (10,10,0) |
| 75.40 | 1.2607 | 6.1 | (4,1,0) |
| 75.91 | 1.2535 | 5.9 | (9,7,2) |
| 75.93 | 1.2532 | 5.9 | (8,6,-2) |
Energy Properties
Formation Energy/atom
-1.77602
eV/atom
Energy/atom
-5.55994
eV/atom
Energy above Hull
0.1991
eV/atom
Uncorrected Energy
-5.4059
eV/atom
Volume/atom
26.95
ų
c/a Ratio
0.5497
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6236
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.490
Family
Binary Alloy
Matrix Element
Sm · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-32958
Reference Citation
The crystal structure and related material properties of Sm2F were obtained from the Materials Project database (MP-ID: mp-32958, 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_Sm2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88855568
_cell_length_b 13.88855568
_cell_length_c 7.63436737
_cell_angle_alpha 82.07699672
_cell_angle_beta 82.07699672
_cell_angle_gamma 16.09105282
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2F
_chemical_formula_sum 'Sm10 F5'
_cell_volume 404.18050215
_cell_formula_units_Z 5
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 0.00033300 0.00033300 0.00120100 1.0
Sm Sm1 1 0.39945300 0.39945300 0.80804000 1.0
Sm Sm2 1 0.79762700 0.79762700 0.60061400 1.0
Sm Sm3 1 0.19970500 0.19970500 0.90038800 1.0
Sm Sm4 1 0.20025700 0.20025700 0.40004600 1.0
Sm Sm5 1 0.59817200 0.59817200 0.69866200 1.0
Sm Sm6 1 0.60188300 0.60188300 0.20087200 1.0
Sm Sm7 1 0.99989100 0.99989100 0.49986700 1.0
Sm Sm8 1 0.40105700 0.40105700 0.29436400 1.0
Sm Sm9 1 0.80142000 0.80142000 0.09914100 1.0
F F10 1 0.14896900 0.14896900 0.67599800 1.0
F F11 1 0.05121300 0.05121300 0.22415700 1.0
F F12 1 0.94862400 0.94862400 0.77466200 1.0
F F13 1 0.34980300 0.34980300 0.57356100 1.0
F F14 1 0.25159200 0.25159200 0.12342700 1.0
