Cs(V3Se4)4

Alexandria ALEX

Alex-ID: agm017809126 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs(V3Se4)4

Alex-ID

agm017809126

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

571.01

Å³

Cell a

6.8470

Cell b

9.7761

Cell c

10.3807

α angle

118.02

β angle

108.83

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(V3Se4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0047

eV/atom

Formation energy

-0.7559

eV/atom

Corrected total energy

-188.0491

Raw total energy

-188.0491

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0133

DOS at Fermi level

17.1246

Total magnetisation

3.1665

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

V9Se8 Cs3VSe4 V3Se4

Computed at

2025-03-13 03:31:24

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: agm017809126).

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 agm017809126
data_agm017809126
_cell_length_a     6.84705
_cell_length_b     9.77613
_cell_length_c     10.38071
_cell_angle_alpha  118.02324
_cell_angle_beta   108.82884
_cell_angle_gamma  89.96210
_cell_volume       571.01153
_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 0.00000 1.00000
  V1 V 0.65955 0.61276 0.10773 1.00000
  V2 V 0.20263 0.62963 0.11634 1.00000
  V3 V 0.90046 0.89228 0.50751 1.00000
  V4 V 0.35776 0.88127 0.51163 1.00000
  V5 V 0.80435 0.48804 0.36892 1.00000
  V6 V 0.30901 0.49259 0.37395 1.00000
  V7 V 0.79737 0.37037 0.88366 1.00000
  V8 V 0.34045 0.38724 0.89227 1.00000
  V9 V 0.64224 0.11873 0.48836 1.00000
  V10 V 0.09954 0.10772 0.49249 1.00000
  V11 V 0.69099 0.50741 0.62605 1.00000
  V12 V 0.19565 0.51196 0.63108 1.00000
  Se1 Se 0.28103 0.95221 0.30672 1.00000
  Se2 Se 0.76758 0.94080 0.28270 1.00000
  Se3 Se 0.45486 0.70594 0.65318 1.00000
  Se4 Se 0.95348 0.70113 0.64293 1.00000
  Se5 Se 0.15281 0.35532 0.05004 1.00000
  Se6 Se 0.64870 0.33654 0.05513 1.00000
  Se7 Se 0.23242 0.05920 0.71730 1.00000
  Se8 Se 0.71897 0.04779 0.69328 1.00000
  Se9 Se 0.04652 0.29887 0.35707 1.00000
  Se10 Se 0.54514 0.29406 0.34682 1.00000
  Se11 Se 0.35130 0.66346 0.94487 1.00000
  Se12 Se 0.84719 0.64468 0.94996 1.00000
  Se13 Se 0.45516 0.32646 0.66075 1.00000
  Se14 Se 0.96508 0.33690 0.67615 1.00000
  Se15 Se 0.03492 0.66310 0.32385 1.00000
  Se16 Se 0.54484 0.67354 0.33925 1.00000

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