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Na2CoS2

Alexandria ALEX

Alex-ID: agm005507141 · Space group: Ibam (#72)

Basic Information

Formula
Na2CoS2
Alex-ID
agm005507141
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
200.75
ų
Cell a
7.1097
Å
Cell b
7.1097
Å
Cell c
7.1097
Å
α angle
133.91
°
β angle
127.53
°
γ angle
72.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CoS2
Na
4.00 · 40.0%
Co
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.9954
eV/atom
Corrected total energy
-45.9871
eV
Raw total energy
-43.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.2671
Total magnetisation
6.0309
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Co9S8 NaCoS2 Na2S

Computed at

2023-03-20 11:22:58.787707

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: agm005507141).

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 agm005507141
data_agm005507141
_cell_length_a     7.10968
_cell_length_b     7.10968
_cell_length_c     7.10968
_cell_angle_alpha  133.91358
_cell_angle_beta   127.52751
_cell_angle_gamma  72.37927
_cell_volume       200.75387
_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
  Na1 Na 0.51810 0.35559 0.16251 1.00000
  Na2 Na 0.80691 0.14441 0.66251 1.00000
  Na3 Na 0.48190 0.64441 0.83749 1.00000
  Na4 Na 0.19309 0.85559 0.33749 1.00000
  Co1 Co 0.00000 0.75000 0.75000 1.00000
  Co2 Co 0.00000 0.25000 0.25000 1.00000
  S1 S 0.90305 0.61027 0.29278 1.00000
  S2 S 0.31749 0.11027 0.20722 1.00000
  S3 S 0.09695 0.38973 0.70722 1.00000
  S4 S 0.68251 0.88973 0.79278 1.00000
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