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Cs2Ba2NbSe6

Alexandria ALEX

Alex-ID: agm004584992 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Ba2NbSe6
Alex-ID
agm004584992
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.43
ų
Cell a
7.6842
Å
Cell b
7.6842
Å
Cell c
8.8263
Å
α angle
99.16
°
β angle
99.16
°
γ angle
117.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ba2NbSe6
Cs
2.00 · 18.2%
Ba
2.00 · 18.2%
Nb
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-1.2028
eV/atom
Corrected total energy
-49.8024
eV
Raw total energy
-49.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.9314
Total magnetisation
0.0056
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

BaSe2 Cs4Ba(NbSe4)2 BaSe

Computed at

2022-06-24 22:02:34.580387

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: agm004584992).

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 agm004584992
data_agm004584992
_cell_length_a     7.68418
_cell_length_b     7.68418
_cell_length_c     8.82631
_cell_angle_alpha  99.16223
_cell_angle_beta   99.16223
_cell_angle_gamma  117.82758
_cell_volume       438.43019
_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 0.82270 0.17730 0.00000 1.00000
  Cs2 Cs 0.17730 0.82270 0.00000 1.00000
  Ba1 Ba 0.33640 0.66360 0.50000 1.00000
  Ba2 Ba 0.66360 0.33640 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.79738 0.79738 0.68701 1.00000
  Se2 Se 0.06455 0.34030 0.68626 1.00000
  Se3 Se 0.20262 0.20262 0.31299 1.00000
  Se4 Se 0.34030 0.06455 0.68626 1.00000
  Se5 Se 0.93545 0.65970 0.31374 1.00000
  Se6 Se 0.65970 0.93545 0.31374 1.00000
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