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CsV12PSe15

Alexandria ALEX

Alex-ID: agm021502154 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
CsV12PSe15
Alex-ID
agm021502154
Elements
4
Sites
29
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
554.17
ų
Cell a
9.6963
Å
Cell b
9.6963
Å
Cell c
6.8061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV12PSe15
Cs
1.00 · 3.4%
V
12.00 · 41.4%
P
1.00 · 3.4%
Se
15.00 · 51.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.7630
eV/atom
Corrected total energy
-190.1760
eV
Raw total energy
-190.1760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8019
Total magnetisation
2.3832
μB

Additional Information

Prototype ID

ABC12D15_1_spg174

Decomposition

V12P7 Cs(VSe2)4 V3Se4 Cs3VSe4

Computed at

2024-12-20 08:47:57

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: agm021502154).

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 agm021502154
data_agm021502154
_cell_length_a     9.69626
_cell_length_b     9.69626
_cell_length_c     6.80612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       554.16505
_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 0.50000 1.00000
  V1 V 0.11669 0.63108 0.50000 1.00000
  V2 V 0.11375 0.62987 0.00000 1.00000
  V3 V 0.36892 0.48561 0.50000 1.00000
  V4 V 0.37013 0.48388 0.00000 1.00000
  V5 V 0.51439 0.88331 0.50000 1.00000
  V6 V 0.51612 0.88625 0.00000 1.00000
  V7 V 0.87250 0.37602 0.26753 1.00000
  V8 V 0.87250 0.37602 0.73247 1.00000
  V9 V 0.62398 0.49648 0.26753 1.00000
  V10 V 0.62398 0.49648 0.73247 1.00000
  V11 V 0.50352 0.12750 0.26753 1.00000
  V12 V 0.50352 0.12750 0.73247 1.00000
  P1 P 0.66667 0.33333 0.50000 1.00000
  Se1 Se 0.05550 0.35789 0.50000 1.00000
  Se2 Se 0.04141 0.34834 0.00000 1.00000
  Se3 Se 0.64211 0.69760 0.50000 1.00000
  Se4 Se 0.65166 0.69308 0.00000 1.00000
  Se5 Se 0.30240 0.94450 0.50000 1.00000
  Se6 Se 0.30692 0.95859 0.00000 1.00000
  Se7 Se 0.94493 0.65736 0.25170 1.00000
  Se8 Se 0.94493 0.65736 0.74830 1.00000
  Se9 Se 0.34264 0.28757 0.25170 1.00000
  Se10 Se 0.34264 0.28757 0.74830 1.00000
  Se11 Se 0.71243 0.05507 0.25170 1.00000
  Se12 Se 0.71243 0.05507 0.74830 1.00000
  Se13 Se 0.66667 0.33333 0.00000 1.00000
  Se14 Se 0.33333 0.66667 0.24490 1.00000
  Se15 Se 0.33333 0.66667 0.75510 1.00000
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