Basic Information
Formula
Zr3Sn
MP-ID
mp-30876
Elements
2
Sites
8
Density
7.2685
g/cm³
Volume
179.29
ų
Cell a
5.6387
Å
Cell b
5.6387
Å
Cell c
5.6387
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3n
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 22.30 | 3.9872 | 1.5 | (1,1,0) |
| 22.30 | 3.9872 | 3.1 | (1,0,1) |
| 31.74 | 2.8194 | 22.1 | (2,0,0) |
| 31.74 | 2.8194 | 22.1 | (0,2,0) |
| 31.74 | 2.8194 | 22.1 | (0,0,2) |
| 35.60 | 2.5217 | 73.0 | (2,1,0) |
| 35.60 | 2.5217 | 24.3 | (0,2,1) |
| 35.60 | 2.5217 | 48.7 | (1,0,2) |
| 39.13 | 2.3020 | 100.0 | (2,1,1) |
| 39.13 | 2.3020 | 50.0 | (1,1,2) |
| 56.54 | 1.6278 | 8.3 | (2,2,2) |
| 59.07 | 1.5639 | 5.4 | (3,2,0) |
| 59.07 | 1.5639 | 10.8 | (3,0,2) |
| 59.07 | 1.5639 | 5.4 | (0,3,2) |
| 59.07 | 1.5639 | 5.4 | (2,0,3) |
| 59.07 | 1.5639 | 5.4 | (0,2,3) |
| 61.53 | 1.5070 | 13.3 | (3,2,1) |
| 61.53 | 1.5070 | 26.6 | (3,1,2) |
| 61.53 | 1.5070 | 13.3 | (1,3,2) |
| 61.53 | 1.5070 | 26.6 | (2,1,3) |
| 66.31 | 1.4097 | 9.0 | (4,0,0) |
| 66.31 | 1.4097 | 9.0 | (0,4,0) |
| 66.31 | 1.4097 | 9.0 | (0,0,4) |
| 75.39 | 1.2609 | 3.7 | (4,2,0) |
Energy Properties
Formation Energy/atom
-0.39865
eV/atom
Energy/atom
-23.64754
eV/atom
Energy above Hull
0.0283
eV/atom
Uncorrected Energy
-23.6475
eV/atom
Volume/atom
22.41
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0091
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
103.006
GPa
GVRH
39.314
GPa
Young's Modulus E
104.631
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.620
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.690
Lame λ
76.797
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.913
Family
Zr-based Alloy
Matrix Element
Zr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30876
Reference Citation
The crystal structure and related material properties of Zr3Sn were obtained from the Materials Project database (MP-ID: mp-30876, 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_Zr3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63873755
_cell_length_b 5.63873651
_cell_length_c 5.63873358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Sn
_chemical_formula_sum 'Zr6 Sn2'
_cell_volume 179.28553758
_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 0.50000000 0.25001002 -0.00000000 1.0
Zr Zr1 1 0.50000000 0.74998998 -0.00000000 1.0
Zr Zr2 1 0.24999098 -0.00000000 0.50000000 1.0
Zr Zr3 1 0.75000902 -0.00000000 0.50000000 1.0
Zr Zr4 1 0.00000000 0.50000000 0.24999900 1.0
Zr Zr5 1 0.00000000 0.50000000 0.75000100 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 -0.00000000 -0.00000000 -0.00000000 1.0
