Zr5Sn
传统材料 TRAMP-ID: mp-1094254 · Space group: P-62m (#189)
Basic Information
Formula
Zr5Sn
MP-ID
mp-1094254
Elements
2
Sites
6
Density
6.9109
g/cm³
Volume
138.12
ų
Cell a
5.5665
Å
Cell b
5.5665
Å
Cell c
5.1471
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.40 | 4.8207 | 1.4 | (1,0,-1,0) |
| 32.16 | 2.7833 | 24.1 | (2,-1,-1,0) |
| 34.86 | 2.5735 | 25.7 | (0,0,0,2) |
| 36.71 | 2.4482 | 100.0 | (2,-1,-1,1) |
| 48.16 | 1.8896 | 15.3 | (2,-1,-1,2) |
| 57.34 | 1.6069 | 11.8 | (3,0,-3,0) |
| 57.34 | 1.6069 | 5.9 | (3,-3,0,0) |
| 63.72 | 1.4605 | 19.4 | (2,-1,-1,3) |
| 67.28 | 1.3916 | 2.7 | (4,-2,-2,0) |
| 68.89 | 1.3630 | 20.2 | (3,0,-3,2) |
| 70.04 | 1.3434 | 14.4 | (4,-2,-2,1) |
| 73.61 | 1.2868 | 2.8 | (0,0,0,4) |
| 78.07 | 1.2241 | 3.6 | (4,-2,-2,2) |
| 82.61 | 1.1680 | 3.2 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.21821
eV/atom
Energy/atom
-23.30073
eV/atom
Energy above Hull
0.0664
eV/atom
Uncorrected Energy
-7.9761
eV/atom
Volume/atom
23.02
ų
c/a Ratio
0.9247
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Zr · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.878
Family
Zr-based Alloy
Matrix Element
Zr · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094254
Reference Citation
The crystal structure and related material properties of Zr5Sn were obtained from the Materials Project database (MP-ID: mp-1094254, 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_Zr5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56650188
_cell_length_b 5.56650188
_cell_length_c 5.14705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn
_chemical_formula_sum 'Zr5 Sn1'
_cell_volume 138.11912847
_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
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1.0
Zr Zr2 1 0.00000000 0.32306100 0.50000000 1.0
Zr Zr3 1 0.67693900 0.67693900 0.50000000 1.0
Zr Zr4 1 0.32306100 0.00000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
