Hf3Sn
Traditional Materials TRAMP-ID: mp-1184676 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf3Sn
MP-ID
mp-1184676
Elements
2
Sites
8
Density
12.6968
g/cm³
Volume
171.11
ų
Cell a
6.2422
Å
Cell b
6.2422
Å
Cell c
5.0709
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.06 | 3.6984 | 2.2 | (1,0,-1,1) |
| 33.14 | 2.7029 | 23.5 | (2,0,-2,0) |
| 35.40 | 2.5354 | 26.4 | (0,0,0,2) |
| 37.71 | 2.3852 | 100.0 | (2,0,-2,1) |
| 49.28 | 1.8492 | 15.7 | (2,0,-2,2) |
| 59.21 | 1.5605 | 18.2 | (4,-2,-2,0) |
| 65.09 | 1.4331 | 6.9 | (2,-2,0,3) |
| 65.09 | 1.4331 | 13.8 | (2,0,-2,3) |
| 69.56 | 1.3515 | 1.9 | (4,0,-4,0) |
| 70.91 | 1.3290 | 14.3 | (4,-2,-2,2) |
| 70.91 | 1.3290 | 7.2 | (2,2,-4,2) |
| 72.36 | 1.3059 | 5.1 | (4,-4,0,1) |
| 72.36 | 1.3059 | 10.2 | (4,0,-4,1) |
| 74.91 | 1.2677 | 3.1 | (0,0,0,4) |
| 80.54 | 1.1926 | 1.3 | (4,-4,0,2) |
| 80.54 | 1.1926 | 2.6 | (4,0,-4,2) |
| 84.39 | 1.1478 | 3.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.25018
eV/atom
Energy/atom
-40.30029
eV/atom
Energy above Hull
0.0345
eV/atom
Uncorrected Energy
-40.3003
eV/atom
Volume/atom
21.39
ų
c/a Ratio
0.8124
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
Hf · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.698
Family
Binary Alloy
Matrix Element
Hf · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184676
Reference Citation
The crystal structure and related material properties of Hf3Sn were obtained from the Materials Project database (MP-ID: mp-1184676, 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_Hf3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24216421
_cell_length_b 6.24216421
_cell_length_c 5.07085203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Sn
_chemical_formula_sum 'Hf6 Sn2'
_cell_volume 171.11257053
_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
Hf Hf0 1 0.16644865 0.33289830 0.25000000 1.0
Hf Hf1 1 0.66710170 0.83355135 0.25000000 1.0
Hf Hf2 1 0.16644865 0.83355135 0.25000000 1.0
Hf Hf3 1 0.83355135 0.66710170 0.75000000 1.0
Hf Hf4 1 0.33289830 0.16644865 0.75000000 1.0
Hf Hf5 1 0.83355135 0.16644865 0.75000000 1.0
Sn Sn6 1 0.33333300 0.66666700 0.75000000 1.0
Sn Sn7 1 0.66666700 0.33333300 0.25000000 1.0
