SmZn12
传统材料 TRAMP-ID: mp-30870 · Space group: I4/mmm (#139)
Basic Information
Formula
SmZn12
MP-ID
mp-30870
Elements
2
Sites
13
Density
7.8251
g/cm³
Volume
198.47
ų
Cell a
5.0789
Å
Cell b
6.7480
Å
Cell c
6.7480
Å
α Angle
81.77
°
β Angle
67.88
°
γ Angle
67.88
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 14.17 | 6.2512 | 1.8 | (0,1,0) |
| 14.17 | 6.2512 | 1.8 | (0,0,1) |
| 20.16 | 4.4055 | 1.2 | (1,1,1) |
| 20.16 | 4.4039 | 1.1 | (1,0,0) |
| 20.17 | 4.4030 | 2.2 | (1,1,0) |
| 28.56 | 3.1256 | 4.4 | (0,2,0) |
| 28.56 | 3.1256 | 4.4 | (0,0,2) |
| 28.60 | 3.1212 | 7.2 | (1,2,1) |
| 28.60 | 3.1212 | 7.2 | (1,1,2) |
| 28.61 | 3.1201 | 15.1 | (1,0,-1) |
| 28.62 | 3.1192 | 7.5 | (1,2,0) |
| 28.62 | 3.1192 | 7.5 | (1,0,2) |
| 28.62 | 3.1186 | 14.7 | (1,1,-1) |
| 31.99 | 2.7973 | 12.9 | (0,2,1) |
| 32.03 | 2.7940 | 6.3 | (0,2,-1) |
| 32.03 | 2.7940 | 6.3 | (0,1,-2) |
| 35.18 | 2.5508 | 32.3 | (1,2,2) |
| 35.20 | 2.5499 | 31.9 | (1,-1,-1) |
| 35.23 | 2.5474 | 64.2 | (1,2,-1) |
| 35.35 | 2.5394 | 46.8 | (2,1,1) |
| 40.80 | 2.2118 | 80.2 | (0,2,2) |
| 40.85 | 2.2089 | 34.3 | (1,3,1) |
| 40.85 | 2.2089 | 34.3 | (1,1,3) |
| 40.86 | 2.2085 | 79.6 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.19344
eV/atom
Energy/atom
-1.71925
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7286
eV/atom
Volume/atom
15.27
ų
c/a Ratio
1.3287
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.765
Family
Zn-based Alloy
Matrix Element
Zn · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30870
Reference Citation
The crystal structure and related material properties of SmZn12 were obtained from the Materials Project database (MP-ID: mp-30870, 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_SmZn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07886935
_cell_length_b 6.74804105
_cell_length_c 6.74803941
_cell_angle_alpha 81.77158967
_cell_angle_beta 67.87687845
_cell_angle_gamma 67.87688142
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn12
_chemical_formula_sum 'Sm1 Zn12'
_cell_volume 198.47104603
_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 0.00000000 -0.00000000 -0.00000000 1.0
Zn Zn1 1 0.71969682 0.78080727 0.78080727 1.0
Zn Zn2 1 0.50000000 -0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 -0.00000000 1.0
Zn Zn4 1 0.50000000 0.50000000 -0.00000000 1.0
Zn Zn5 1 0.00000000 -0.00000000 0.50000000 1.0
Zn Zn6 1 0.35695133 0.64461831 0.64461831 1.0
Zn Zn7 1 -0.00000000 0.35554230 0.64445770 1.0
Zn Zn8 1 0.00000000 0.64445770 0.35554230 1.0
Zn Zn9 1 0.64304867 0.35538169 0.35538169 1.0
Zn Zn10 1 0.28030318 0.21919273 0.21919273 1.0
Zn Zn11 1 0.50000000 0.78116036 0.21883964 1.0
Zn Zn12 1 0.50000000 0.21883964 0.78116036 1.0
