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Na2CoSe2

Alexandria ALEX

Alex-ID: agm002165232 · Space group: Ibam (#72)

Basic Information

Formula
Na2CoSe2
Alex-ID
agm002165232
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
228.90
ų
Cell a
5.8213
Å
Cell b
6.5202
Å
Cell c
7.4491
Å
α angle
115.98
°
β angle
113.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CoSe2
Na
4.00 · 40.0%
Co
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-40.0786
eV
Raw total energy
-40.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
16.4151
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Co9Se8 Na2Se CoSe2

Computed at

2018-06-06 15:01:18

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: agm002165232).

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 agm002165232
data_agm002165232
_cell_length_a     5.82135
_cell_length_b     6.52016
_cell_length_c     7.44909
_cell_angle_alpha  115.98072
_cell_angle_beta   113.00137
_cell_angle_gamma  89.99786
_cell_volume       228.89951
_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 0.14110 0.47108 0.28245 1.00000
  Na2 Na 0.85890 0.52892 0.71755 1.00000
  Na3 Na 0.35897 0.18837 0.71785 1.00000
  Na4 Na 0.64103 0.81163 0.28215 1.00000
  Co1 Co 0.24995 0.00001 0.00000 1.00000
  Co2 Co 0.75005 0.99999 1.00000 1.00000
  Se1 Se 0.61298 0.32249 0.22599 1.00000
  Se2 Se 0.38702 0.67751 0.77401 1.00000
  Se3 Se 0.88692 0.09617 0.77390 1.00000
  Se4 Se 0.11308 0.90383 0.22610 1.00000
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