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NaV3(CoSe3)2

Alexandria ALEX

Alex-ID: agm019679974 · Space group: C2/m (#12)

Basic Information

Formula
NaV3(CoSe3)2
Alex-ID
agm019679974
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.30
ų
Cell a
9.8273
Å
Cell b
9.8273
Å
Cell c
7.5986
Å
α angle
86.37
°
β angle
93.63
°
γ angle
159.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV3(CoSe3)2
Na
1.00 · 8.3%
V
3.00 · 25.0%
Co
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-71.4986
eV
Raw total energy
-71.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.6072
Total magnetisation
2.5907
μB

Additional Information

Prototype ID

AB2C3D6_623_spg12

Decomposition

Na(VSe2)4 Na(VSe2)2 Co

Computed at

2025-02-27 12:29:27

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: agm019679974).

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 agm019679974
data_agm019679974
_cell_length_a     9.82731
_cell_length_b     9.82731
_cell_length_c     7.59856
_cell_angle_alpha  86.37263
_cell_angle_beta   93.62737
_cell_angle_gamma  159.26326
_cell_volume       259.29565
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.14390 0.85610 0.52824 1.00000
  V3 V 0.85610 0.14390 0.47176 1.00000
  Co1 Co 0.27341 0.72659 0.59283 1.00000
  Co2 Co 0.72659 0.27341 0.40717 1.00000
  Se1 Se 0.71304 0.28696 0.72949 1.00000
  Se2 Se 0.39192 0.60808 0.69441 1.00000
  Se3 Se 0.28696 0.71304 0.27051 1.00000
  Se4 Se 0.04845 0.95155 0.71939 1.00000
  Se5 Se 0.95155 0.04845 0.28061 1.00000
  Se6 Se 0.60808 0.39192 0.30559 1.00000
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