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Cs2CoW

Alexandria ALEX

Alex-ID: agm005497978 · Space group: I-42d (#122)

Basic Information

Formula
Cs2CoW
Alex-ID
agm005497978
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
415.60
ų
Cell a
9.8887
Å
Cell b
9.8887
Å
Cell c
9.8887
Å
α angle
92.94
°
β angle
92.94
°
γ angle
153.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CoW
Cs
4.00 · 50.0%
Co
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
1.5978
eV/atom
Formation energy
1.5751
eV/atom
Corrected total energy
-30.9785
eV
Raw total energy
-30.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.7016
Total magnetisation
4.8976
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Co3W Cs W

Computed at

2023-03-20 09:37:19.536927

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: agm005497978).

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 agm005497978
data_agm005497978
_cell_length_a     9.88874
_cell_length_b     9.88874
_cell_length_c     9.88874
_cell_angle_alpha  92.94102
_cell_angle_beta   92.94102
_cell_angle_gamma  153.81633
_cell_volume       415.59564
_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
  Cs1 Cs 0.62500 0.30650 0.18150 1.00000
  Cs2 Cs 0.12500 0.44350 0.81850 1.00000
  Cs3 Cs 0.69350 0.87500 0.31850 1.00000
  Cs4 Cs 0.55650 0.37500 0.68150 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.25000 0.75000 0.50000 1.00000
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