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CaCoSn4

Alexandria ALEX

Alex-ID: agm003756567 · Space group: P-1 (#2)

Basic Information

Formula
CaCoSn4
Alex-ID
agm003756567
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.35
ų
Cell a
6.3654
Å
Cell b
7.3148
Å
Cell c
8.4256
Å
α angle
110.91
°
β angle
126.34
°
γ angle
81.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoSn4
Ca
2.00 · 16.7%
Co
2.00 · 16.7%
Sn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-51.9630
eV
Raw total energy
-51.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
7.2226
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABC4_1381_spg2

Decomposition

Ca3Co4Sn13 CaSn3

Computed at

2022-04-18 08:22:50.646450

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: agm003756567).

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 agm003756567
data_agm003756567
_cell_length_a     6.36544
_cell_length_b     7.31484
_cell_length_c     8.42557
_cell_angle_alpha  110.91009
_cell_angle_beta   126.33638
_cell_angle_gamma  81.15555
_cell_volume       294.34565
_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
  Ca1 Ca 0.97813 0.74322 0.97868 1.00000
  Ca2 Ca 0.02187 0.25678 0.02132 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.46019 0.07574 0.81787 1.00000
  Sn2 Sn 0.53923 0.48828 0.19104 1.00000
  Sn3 Sn 0.53981 0.92426 0.18213 1.00000
  Sn4 Sn 0.46077 0.51172 0.80896 1.00000
  Sn5 Sn 0.94998 0.86247 0.63604 1.00000
  Sn6 Sn 0.27284 0.67084 0.43748 1.00000
  Sn7 Sn 0.05002 0.13753 0.36396 1.00000
  Sn8 Sn 0.72716 0.32916 0.56252 1.00000
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