Navigation

HEAS Data Platform · Materials Science Database

CsBaVSe4

Alexandria ALEX

Alex-ID: agm005053285 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsBaVSe4
Alex-ID
agm005053285
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
501.60
ų
Cell a
7.1801
Å
Cell b
7.2096
Å
Cell c
10.1941
Å
α angle
90.00
°
β angle
108.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaVSe4
Cs
2.00 · 14.3%
Ba
2.00 · 14.3%
V
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2746
eV/atom
Corrected total energy
-69.5654
eV
Raw total energy
-69.5654
eV

Electronic Structure

Indirect band gap
1.1524
eV
Direct band gap
1.2196
eV
DOS at Fermi level
-0.0068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_561_spg11

Decomposition

CsBaVSe4

Computed at

2022-07-16 16:58:06.043464

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: agm005053285).

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 agm005053285
data_agm005053285
_cell_length_a     7.18013
_cell_length_b     7.20959
_cell_length_c     10.19415
_cell_angle_alpha  90.00000
_cell_angle_beta   108.09730
_cell_angle_gamma  90.00000
_cell_volume       501.60210
_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 0.70435 0.75000 0.92421 1.00000
  Cs2 Cs 0.29565 0.25000 0.07579 1.00000
  Ba1 Ba 0.77055 0.75000 0.46320 1.00000
  Ba2 Ba 0.22945 0.25000 0.53680 1.00000
  V1 V 0.18571 0.75000 0.30811 1.00000
  V2 V 0.81429 0.25000 0.69189 1.00000
  Se1 Se 0.01682 0.50339 0.74200 1.00000
  Se2 Se 0.98318 0.00339 0.25800 1.00000
  Se3 Se 0.98318 0.49661 0.25800 1.00000
  Se4 Se 0.01682 0.99661 0.74200 1.00000
  Se5 Se 0.39293 0.75000 0.17734 1.00000
  Se6 Se 0.60707 0.25000 0.82266 1.00000
  Se7 Se 0.35285 0.75000 0.54094 1.00000
  Se8 Se 0.64715 0.25000 0.45906 1.00000
Get direct link