Cs(Nb3Se4)4

Alexandria ALEX

Alex-ID: agm018734769 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula

Cs(Nb3Se4)4

Alex-ID

agm018734769

Elements

Sites

Space group

P-6 (#174)

Crystal system

hexagonal

Volume

1,268.59

Å³

Cell a

10.2657

Cell b

10.2657

Cell c

13.8999

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(Nb3Se4)4

2.00 · 3.4%

24.00 · 41.4%

32.00 · 55.2%

Energy & Stability

Energy above hull

0.0007

eV/atom

Formation energy

-0.9103

eV/atom

Corrected total energy

-407.8839

Raw total energy

-407.8839

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

28.5678

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_105_spg174

Decomposition

Cs(Nb3Se4)4

Computed at

2024-12-20 13:58:18

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: agm018734769).

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 agm018734769
data_agm018734769
_cell_length_a     10.26572
_cell_length_b     10.26572
_cell_length_c     13.89990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1268.59001
_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 0.00000 0.00000 0.75165 1.00000
  Cs2 Cs 0.00000 0.00000 0.24835 1.00000
  Nb1 Nb 0.10536 0.48337 0.25003 1.00000
  Nb2 Nb 0.10689 0.48708 0.50000 1.00000
  Nb3 Nb 0.10536 0.48337 0.74997 1.00000
  Nb4 Nb 0.10697 0.48734 0.00000 1.00000
  Nb5 Nb 0.37801 0.89464 0.25003 1.00000
  Nb6 Nb 0.38018 0.89311 0.50000 1.00000
  Nb7 Nb 0.38037 0.89303 0.00000 1.00000
  Nb8 Nb 0.37801 0.89464 0.74997 1.00000
  Nb9 Nb 0.51663 0.62199 0.25003 1.00000
  Nb10 Nb 0.51292 0.61982 0.50000 1.00000
  Nb11 Nb 0.51663 0.62199 0.74997 1.00000
  Nb12 Nb 0.51266 0.61963 0.00000 1.00000
  Nb13 Nb 0.48935 0.38333 0.37739 1.00000
  Nb14 Nb 0.48935 0.38333 0.62261 1.00000
  Nb15 Nb 0.48914 0.38318 0.87737 1.00000
  Nb16 Nb 0.48914 0.38318 0.12263 1.00000
  Nb17 Nb 0.61667 0.10602 0.62261 1.00000
  Nb18 Nb 0.61667 0.10602 0.37739 1.00000
  Nb19 Nb 0.61682 0.10597 0.87737 1.00000
  Nb20 Nb 0.61682 0.10597 0.12263 1.00000
  Nb21 Nb 0.89398 0.51065 0.37739 1.00000
  Nb22 Nb 0.89398 0.51065 0.62261 1.00000
  Nb23 Nb 0.89403 0.51086 0.87737 1.00000
  Nb24 Nb 0.89403 0.51086 0.12263 1.00000
  Se1 Se 0.06288 0.71066 0.25008 1.00000
  Se2 Se 0.06322 0.71833 0.50000 1.00000
  Se3 Se 0.06288 0.71066 0.74992 1.00000
  Se4 Se 0.06327 0.71861 0.00000 1.00000
  Se5 Se 0.33333 0.66667 0.37481 1.00000
  Se6 Se 0.33333 0.66667 0.62519 1.00000
  Se7 Se 0.33333 0.66667 0.87475 1.00000
  Se8 Se 0.33333 0.66667 0.12525 1.00000
  Se9 Se 0.28934 0.35222 0.25008 1.00000
  Se10 Se 0.28167 0.34488 0.50000 1.00000
  Se11 Se 0.28934 0.35222 0.74992 1.00000
  Se12 Se 0.28139 0.34466 0.00000 1.00000
  Se13 Se 0.64778 0.93712 0.25008 1.00000
  Se14 Se 0.65512 0.93678 0.50000 1.00000
  Se15 Se 0.64778 0.93712 0.74992 1.00000
  Se16 Se 0.65534 0.93673 0.00000 1.00000
  Se17 Se 0.34302 0.06309 0.37612 1.00000
  Se18 Se 0.34302 0.06309 0.62388 1.00000
  Se19 Se 0.34327 0.06306 0.87615 1.00000
  Se20 Se 0.34327 0.06306 0.12385 1.00000
  Se21 Se 0.72007 0.65698 0.62388 1.00000
  Se22 Se 0.72007 0.65698 0.37612 1.00000
  Se23 Se 0.71979 0.65673 0.87615 1.00000
  Se24 Se 0.71979 0.65673 0.12385 1.00000
  Se25 Se 0.66667 0.33333 0.24998 1.00000
  Se26 Se 0.66667 0.33333 0.50000 1.00000
  Se27 Se 0.66667 0.33333 0.00000 1.00000
  Se28 Se 0.66667 0.33333 0.75002 1.00000
  Se29 Se 0.93691 0.27993 0.37612 1.00000
  Se30 Se 0.93694 0.28021 0.87615 1.00000
  Se31 Se 0.93694 0.28021 0.12385 1.00000
  Se32 Se 0.93691 0.27993 0.62388 1.00000

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