SmZn2
Traditional Materials TRAMP-ID: mp-962 · Space group: Imma (#74)
Basic Information
Formula
SmZn2
MP-ID
mp-962
Elements
2
Sites
6
Density
7.5763
g/cm³
Volume
123.26
ų
Cell a
4.5258
Å
Cell b
5.6887
Å
Cell c
5.6887
Å
α Angle
79.82
°
β Angle
66.56
°
γ Angle
66.56
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 22.98 | 3.8697 | 8.5 | (1,0,0) |
| 22.98 | 3.8697 | 8.5 | (1,1,1) |
| 23.85 | 3.7310 | 6.2 | (0,1,1) |
| 24.39 | 3.6497 | 2.0 | (0,1,-1) |
| 33.46 | 2.6781 | 29.1 | (1,0,-1) |
| 33.76 | 2.6551 | 100.0 | (1,1,-1) |
| 34.37 | 2.6090 | 41.1 | (0,2,0) |
| 38.23 | 2.3544 | 7.6 | (0,2,1) |
| 38.93 | 2.3133 | 7.9 | (0,2,-1) |
| 38.93 | 2.3133 | 7.9 | (0,1,-2) |
| 39.84 | 2.2629 | 33.1 | (2,1,1) |
| 41.42 | 2.1798 | 23.1 | (1,-1,-1) |
| 41.42 | 2.1798 | 23.1 | (1,2,2) |
| 46.96 | 1.9348 | 1.0 | (2,0,0) |
| 46.96 | 1.9348 | 1.0 | (2,2,2) |
| 49.98 | 1.8249 | 6.5 | (0,2,-2) |
| 52.62 | 1.7393 | 1.7 | (0,3,0) |
| 52.62 | 1.7393 | 1.7 | (0,0,3) |
| 53.61 | 1.7095 | 5.7 | (2,1,-1) |
| 53.61 | 1.7095 | 17.1 | (2,-1,1) |
| 54.68 | 1.6785 | 2.9 | (1,-1,-2) |
| 55.31 | 1.6611 | 3.3 | (0,3,1) |
| 55.31 | 1.6611 | 3.3 | (0,1,3) |
| 55.69 | 1.6505 | 2.5 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.37833
eV/atom
Energy/atom
-2.79102
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2716
eV/atom
Volume/atom
20.54
ų
c/a Ratio
1.2570
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Zn-based Alloy
Matrix Element
Zn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-962
Reference Citation
The crystal structure and related material properties of SmZn2 were obtained from the Materials Project database (MP-ID: mp-962, 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_SmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52578860
_cell_length_b 5.68870254
_cell_length_c 5.68870164
_cell_angle_alpha 79.81864117
_cell_angle_beta 66.56007528
_cell_angle_gamma 66.56006953
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2
_chemical_formula_sum 'Sm2 Zn4'
_cell_volume 123.25551968
_cell_formula_units_Z 2
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 0.53655956 0.71344044 0.21344044 1.0
Sm Sm1 1 0.46344044 0.28655956 0.78655956 1.0
Zn Zn2 1 0.83486947 0.71894605 0.61131501 1.0
Zn Zn3 1 0.16513053 0.28105395 0.38868499 1.0
Zn Zn4 1 0.83486947 0.11131501 0.21894605 1.0
Zn Zn5 1 0.16513053 0.88868499 0.78105395 1.0
