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CoSnAs

Alexandria ALEX

Alex-ID: agm005653729 · Space group: P2_1/c (#14)

Basic Information

Formula
CoSnAs
Alex-ID
agm005653729
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
219.52
ų
Cell a
6.0842
Å
Cell b
6.3552
Å
Cell c
6.3045
Å
α angle
115.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSnAs
Co
4.00 · 33.3%
Sn
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-65.2801
eV
Raw total energy
-65.2801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
6.0760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8281_spg14

Decomposition

Co2SnAs CoAs2 Sn

Computed at

2023-06-17 05:17:00.319931

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: agm005653729).

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 agm005653729
data_agm005653729
_cell_length_a     6.08421
_cell_length_b     6.35522
_cell_length_c     6.30448
_cell_angle_alpha  115.77555
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.51790
_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
  Co1 Co 0.02209 0.30184 0.30258 1.00000
  Co2 Co 0.47791 0.80184 0.30258 1.00000
  Co3 Co 0.97791 0.69816 0.69742 1.00000
  Co4 Co 0.52209 0.19816 0.69742 1.00000
  Sn1 Sn 0.64226 0.37734 0.14370 1.00000
  Sn2 Sn 0.35774 0.62266 0.85630 1.00000
  Sn3 Sn 0.85774 0.87734 0.14370 1.00000
  Sn4 Sn 0.14226 0.12266 0.85630 1.00000
  As1 As 0.64056 0.83828 0.64762 1.00000
  As2 As 0.35944 0.16172 0.35238 1.00000
  As3 As 0.14056 0.66172 0.35238 1.00000
  As4 As 0.85944 0.33828 0.64762 1.00000
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