Cs5(NbSe3)2

Alexandria ALEX

Alex-ID: agm005673317 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs5(NbSe3)2

Alex-ID

agm005673317

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,144.91

Å³

Cell a

8.3529

Cell b

8.3529

Cell c

18.6082

α angle

79.43

β angle

79.43

γ angle

64.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(NbSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0372

eV/atom

Formation energy

-1.0832

eV/atom

Corrected total energy

-118.8949

Raw total energy

-118.8948

Electronic Structure

Indirect band gap

0.2664

Direct band gap

0.2721

DOS at Fermi level

2.5293

Total magnetisation

2.2289

μB

Additional Information

Prototype ID

A2B5C6_4_spg15

Decomposition

Cs3NbSe4 Cs2Se Nb

Computed at

2023-06-20 21:07:18.662341

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: agm005673317).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673317
data_agm005673317
_cell_length_a     8.35286
_cell_length_b     8.35286
_cell_length_c     18.60823
_cell_angle_alpha  79.42890
_cell_angle_beta   79.42889
_cell_angle_gamma  64.60663
_cell_volume       1144.90623
_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 0.67665 0.19484 0.99788 1.00000
  Cs2 Cs 0.80516 0.32335 0.50212 1.00000
  Cs3 Cs 0.32335 0.80516 0.00212 1.00000
  Cs4 Cs 0.19484 0.67665 0.49788 1.00000
  Cs5 Cs 0.75711 0.92525 0.72255 1.00000
  Cs6 Cs 0.07475 0.24289 0.77745 1.00000
  Cs7 Cs 0.24289 0.07475 0.27745 1.00000
  Cs8 Cs 0.92525 0.75711 0.22255 1.00000
  Cs9 Cs 0.38481 0.61519 0.75000 1.00000
  Cs10 Cs 0.61519 0.38481 0.25000 1.00000
  Nb1 Nb 0.38020 0.07884 0.56641 1.00000
  Nb2 Nb 0.92116 0.61980 0.93359 1.00000
  Nb3 Nb 0.61980 0.92116 0.43359 1.00000
  Nb4 Nb 0.07884 0.38020 0.06641 1.00000
  Se1 Se 0.12824 0.00291 0.62545 1.00000
  Se2 Se 0.99709 0.87176 0.87455 1.00000
  Se3 Se 0.87176 0.99709 0.37455 1.00000
  Se4 Se 0.00291 0.12824 0.12545 1.00000
  Se5 Se 0.41126 0.29317 0.63381 1.00000
  Se6 Se 0.70683 0.58874 0.86619 1.00000
  Se7 Se 0.58874 0.70683 0.36619 1.00000
  Se8 Se 0.29317 0.41126 0.13381 1.00000
  Se9 Se 0.65986 0.79073 0.56577 1.00000
  Se10 Se 0.20927 0.34014 0.93423 1.00000
  Se11 Se 0.34014 0.20927 0.43423 1.00000
  Se12 Se 0.79073 0.65986 0.06577 1.00000

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