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Th3Co3Sn2

Alexandria ALEX

Alex-ID: agm009773743 · Space group: Cmcm (#63)

Basic Information

Formula
Th3Co3Sn2
Alex-ID
agm009773743
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
343.05
ų
Cell a
6.2308
Å
Cell b
6.2308
Å
Cell c
14.1909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Co3Sn2
Th
6.00 · 37.5%
Co
6.00 · 37.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-108.8869
eV
Raw total energy
-108.8869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9506
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

Th2Co2Sn ThCoSn

Computed at

2024-03-24 21:41:51.090221

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009773743).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009773743
data_agm009773743
_cell_length_a     6.23083
_cell_length_b     6.23083
_cell_length_c     14.19094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.48853
_cell_volume       343.05342
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.05954 0.94046 0.88099 1.00000
  Th2 Th 0.94046 0.05954 0.38099 1.00000
  Th3 Th 0.05954 0.94046 0.61901 1.00000
  Th4 Th 0.94046 0.05954 0.11901 1.00000
  Th5 Th 0.34757 0.65243 0.75000 1.00000
  Th6 Th 0.65243 0.34757 0.25000 1.00000
  Co1 Co 0.40783 0.59217 0.96106 1.00000
  Co2 Co 0.59217 0.40783 0.46106 1.00000
  Co3 Co 0.40783 0.59217 0.53894 1.00000
  Co4 Co 0.59217 0.40783 0.03894 1.00000
  Co5 Co 0.66738 0.33262 0.75000 1.00000
  Co6 Co 0.33262 0.66738 0.25000 1.00000
  Sn1 Sn 0.22289 0.77711 0.41893 1.00000
  Sn2 Sn 0.77711 0.22289 0.91893 1.00000
  Sn3 Sn 0.22289 0.77711 0.08107 1.00000
  Sn4 Sn 0.77711 0.22289 0.58107 1.00000
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