Zr2Sn
Traditional Materials TRAMP-ID: mp-1094253 · Space group: P-62m (#189)
Basic Information
Formula
Zr2Sn
MP-ID
mp-1094253
Elements
2
Sites
6
Density
7.3021
g/cm³
Volume
136.97
ų
Cell a
5.6512
Å
Cell b
5.6512
Å
Cell c
4.9524
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.13 | 4.8941 | 1.9 | (1,0,-1,0) |
| 31.67 | 2.8256 | 25.3 | (2,-1,-1,0) |
| 36.28 | 2.4762 | 23.0 | (0,0,0,2) |
| 36.62 | 2.4542 | 100.0 | (2,-1,-1,1) |
| 41.15 | 2.1938 | 1.2 | (2,0,-2,1) |
| 48.91 | 1.8623 | 15.0 | (2,-1,-1,2) |
| 56.40 | 1.6314 | 18.5 | (3,0,-3,0) |
| 65.48 | 1.4254 | 18.1 | (2,-1,-1,3) |
| 66.14 | 1.4128 | 1.0 | (2,2,-4,0) |
| 66.14 | 1.4128 | 2.0 | (4,-2,-2,0) |
| 68.93 | 1.3623 | 13.5 | (3,0,-3,2) |
| 68.93 | 1.3623 | 6.7 | (3,-3,0,2) |
| 69.14 | 1.3586 | 14.9 | (4,-2,-2,1) |
| 77.02 | 1.2381 | 2.6 | (0,0,0,4) |
| 77.84 | 1.2271 | 3.8 | (4,-2,-2,2) |
| 85.66 | 1.1340 | 3.1 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.38717
eV/atom
Energy/atom
-23.80242
eV/atom
Energy above Hull
0.1821
eV/atom
Uncorrected Energy
-7.3552
eV/atom
Volume/atom
22.83
ų
c/a Ratio
0.8763
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 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
0.791
Family
Zr-based Alloy
Matrix Element
Zr · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094253
Reference Citation
The crystal structure and related material properties of Zr2Sn were obtained from the Materials Project database (MP-ID: mp-1094253, 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_Zr2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65121187
_cell_length_b 5.65121187
_cell_length_c 4.95237300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999844
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Sn
_chemical_formula_sum 'Zr4 Sn2'
_cell_volume 136.97053898
_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
Zr Zr0 1 0.64908900 0.64908900 0.50000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr2 1 0.00000000 0.35091100 0.50000000 1.0
Zr Zr3 1 0.35091100 0.00000000 0.50000000 1.0
Sn Sn4 1 0.66666700 0.33333300 0.00000000 1.0
Sn Sn5 1 0.33333300 0.66666700 0.00000000 1.0
