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Co3Sn

Traditional Materials TRA

MP-ID: mp-1183774 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Co3Sn
MP-ID
mp-1183774
Elements
2
Sites
8
Density
9.4652
g/cm³
Volume
103.69
ų
Cell a
5.3194
Å
Cell b
5.3194
Å
Cell c
4.2313
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 23)
2θd (Å)Ihkl
19.27 4.6067 1.7 (1,0,-1,0)
28.65 3.1162 15.9 (1,0,-1,1)
33.70 2.6597 2.0 (1,1,-2,0)
33.70 2.6597 3.9 (2,-1,-1,0)
39.11 2.3034 24.7 (2,0,-2,0)
42.74 2.1156 25.9 (0,0,0,2)
44.80 2.0230 100.0 (2,0,-2,1)
52.56 1.7412 1.8 (3,-1,-2,0)
55.50 1.6557 3.3 (2,-1,-1,2)
57.21 1.6102 1.8 (3,-1,-2,1)
59.31 1.5581 14.0 (2,0,-2,2)
69.73 1.3486 1.6 (1,0,-1,3)
69.98 1.3444 1.6 (3,-1,-2,2)
70.86 1.3299 15.8 (4,-2,-2,0)
76.68 1.2427 1.4 (3,0,-3,2)
78.14 1.2231 2.0 (4,-1,-3,1)
79.72 1.2028 11.7 (2,0,-2,3)
79.72 1.2028 5.8 (2,-2,0,3)
84.04 1.1517 1.7 (4,0,-4,0)
86.43 1.1259 6.3 (2,2,-4,2)
86.43 1.1259 12.5 (4,-2,-2,2)
87.85 1.1113 8.9 (4,0,-4,1)
87.85 1.1113 4.5 (4,-4,0,1)
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Energy Properties

Formation Energy/atom
0.11278
eV/atom
Energy/atom
-6.23967
eV/atom
Energy above Hull
0.1607
eV/atom
Uncorrected Energy
-6.2397
eV/atom
Volume/atom
12.96
ų
c/a Ratio
0.7954

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.3561
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.061300
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 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
0.779
Family
Co-based Alloy
Matrix Element
Co · 0.750

Related Tasks

Related computation task IDs (5)
aaadohig aaadvsjp aaadyhyh aaaeqetc aaafbbsk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183774
Reference Citation

The crystal structure and related material properties of Co3Sn were obtained from the Materials Project database (MP-ID: mp-1183774, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Co3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31938341
_cell_length_b   5.31938341
_cell_length_c   4.23124800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Sn
_chemical_formula_sum   'Co6 Sn2'
_cell_volume   103.68638519
_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
  Co  Co0  1  0.15798800  0.31597700  0.25000000  1.0
  Co  Co1  1  0.68402300  0.84201200  0.25000000  1.0
  Co  Co2  1  0.15798800  0.84201200  0.25000000  1.0
  Co  Co3  1  0.84201200  0.68402300  0.75000000  1.0
  Co  Co4  1  0.31597700  0.15798800  0.75000000  1.0
  Co  Co5  1  0.84201200  0.15798800  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
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