CoSn3
传统材料 TRAMP-ID: mp-985707 · Space group: I4_1/acd (#142)
Basic Information
Formula
CoSn3
MP-ID
mp-985707
Elements
2
Sites
32
Density
8.1459
g/cm³
Volume
676.88
ų
Cell a
17.6207
Å
Cell b
17.6207
Å
Cell c
17.6207
Å
α Angle
159.40
°
β Angle
159.40
°
γ Angle
29.29
°
Space Group
I4_1/acd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 10.38 | 8.5241 | 11.0 | (2,2,-2) |
| 20.84 | 4.2620 | 1.8 | (4,4,-4) |
| 28.33 | 3.1506 | 34.3 | (1,-1,1) |
| 30.24 | 2.9552 | 6.9 | (3,1,-3) |
| 31.49 | 2.8414 | 51.5 | (6,6,-6) |
| 31.87 | 2.8084 | 6.1 | (2,-1,-1) |
| 32.74 | 2.7351 | 15.6 | (3,0,-2) |
| 33.08 | 2.7078 | 20.5 | (6,4,-5) |
| 34.44 | 2.6044 | 100.0 | (4,1,-3) |
| 36.85 | 2.4392 | 86.5 | (5,2,-4) |
| 39.87 | 2.2611 | 11.1 | (6,3,-5) |
| 40.49 | 2.2278 | 21.2 | (2,-2,0) |
| 42.29 | 2.1370 | 12.9 | (8,6,-7) |
| 42.86 | 2.1100 | 75.1 | (7,5,-7) |
| 43.40 | 2.0851 | 2.2 | (7,4,-6) |
| 45.85 | 1.9791 | 44.4 | (3,-1,-2) |
| 45.97 | 1.9743 | 2.2 | (6,2,-4) |
| 47.35 | 1.9199 | 2.4 | (8,5,-7) |
| 48.41 | 1.8804 | 1.4 | (5,1,-4) |
| 51.66 | 1.7692 | 3.6 | (9,6,-8) |
| 52.17 | 1.7532 | 2.9 | (8,4,-6) |
| 52.43 | 1.7453 | 1.2 | (3,-2,-1) |
| 53.25 | 1.7204 | 3.8 | (7,3,-6) |
| 56.30 | 1.6340 | 24.3 | (10,7,-9) |
Energy Properties
Formation Energy/atom
-0.04915
eV/atom
Energy/atom
-4.83969
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.8397
eV/atom
Volume/atom
21.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0119
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.886
Family
Binary Alloy
Matrix Element
Sn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985707
Reference Citation
The crystal structure and related material properties of CoSn3 were obtained from the Materials Project database (MP-ID: mp-985707, 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_CoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.62073051
_cell_length_b 17.62073051
_cell_length_c 17.62073051
_cell_angle_alpha 159.40038104
_cell_angle_beta 159.40038104
_cell_angle_gamma 29.29362112
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSn3
_chemical_formula_sum 'Co8 Sn24'
_cell_volume 676.88344832
_cell_formula_units_Z 8
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 0.46015100 0.46015100 0.00000000 1.0
Co Co1 1 0.78984900 0.28984900 0.50000000 1.0
Co Co2 1 0.03984900 0.03984900 0.00000000 1.0
Co Co3 1 0.21015100 0.71015100 0.50000000 1.0
Co Co4 1 0.28984900 0.78984900 0.50000000 1.0
Co Co5 1 0.96015100 0.96015100 0.00000000 1.0
Co Co6 1 0.71015100 0.21015100 0.50000000 1.0
Co Co7 1 0.53984900 0.53984900 0.00000000 1.0
Sn Sn8 1 0.41458600 0.41458600 0.32917300 1.0
Sn Sn9 1 0.08541400 0.08541400 0.67082700 1.0
Sn Sn10 1 0.83541400 0.66458600 0.50000000 1.0
Sn Sn11 1 0.16458600 0.33541400 0.50000000 1.0
Sn Sn12 1 0.33541400 0.83541400 0.17082700 1.0
Sn Sn13 1 0.66458600 0.16458600 0.82917300 1.0
Sn Sn14 1 0.91458600 0.58541400 0.00000000 1.0
Sn Sn15 1 0.58541400 0.91458600 0.00000000 1.0
Sn Sn16 1 0.98518100 0.34756300 0.99803500 1.0
Sn Sn17 1 0.34952800 0.98714500 0.00196500 1.0
Sn Sn18 1 0.26481900 0.76285500 0.86238200 1.0
Sn Sn19 1 0.90047200 0.40243700 0.13761800 1.0
Sn Sn20 1 0.15243700 0.51481900 0.00196500 1.0
Sn Sn21 1 0.51285500 0.15047200 0.99803500 1.0
Sn Sn22 1 0.73714500 0.23518100 0.13761800 1.0
Sn Sn23 1 0.09756300 0.59952800 0.86238200 1.0
Sn Sn24 1 0.76481900 0.90243700 0.50196500 1.0
Sn Sn25 1 0.40047200 0.26285500 0.49803500 1.0
Sn Sn26 1 0.48518100 0.48714500 0.63761800 1.0
Sn Sn27 1 0.84952800 0.84756300 0.36238200 1.0
Sn Sn28 1 0.59756300 0.73518100 0.49803500 1.0
Sn Sn29 1 0.23714500 0.09952800 0.50196500 1.0
Sn Sn30 1 0.01285500 0.01481900 0.36238200 1.0
Sn Sn31 1 0.65243700 0.65047200 0.63761800 1.0
