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VSbSe3

Alexandria ALEX

Alex-ID: agm002192307 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
VSbSe3
Alex-ID
agm002192307
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
479.29
ų
Cell a
3.6810
Å
Cell b
8.7584
Å
Cell c
14.8666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSbSe3
Sb
4.00 · 20.0%
Se
12.00 · 60.0%
V
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.4465
eV/atom
Corrected total energy
-103.7812
eV
Raw total energy
-103.7812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
7.9229
Total magnetisation
2.4677
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

Sb2Se3 Sb VSe2

Computed at

2017-04-25 09:00:47

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: agm002192307).

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 agm002192307
data_agm002192307
_cell_length_a     3.68097
_cell_length_b     8.75838
_cell_length_c     14.86658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.28794
_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
  Sb1 Sb 0.25000 0.97340 0.85489 1.00000
  Sb2 Sb 0.75000 0.02660 0.14511 1.00000
  Sb3 Sb 0.25000 0.47340 0.64511 1.00000
  Sb4 Sb 0.75000 0.52660 0.35489 1.00000
  Se1 Se 0.75000 0.68386 0.50842 1.00000
  Se2 Se 0.25000 0.31614 0.49158 1.00000
  Se3 Se 0.75000 0.18386 0.99158 1.00000
  Se4 Se 0.25000 0.81614 0.00842 1.00000
  Se5 Se 0.25000 0.73226 0.30816 1.00000
  Se6 Se 0.75000 0.26774 0.69184 1.00000
  Se7 Se 0.25000 0.23226 0.19184 1.00000
  Se8 Se 0.75000 0.76774 0.80816 1.00000
  Se9 Se 0.75000 0.02511 0.38232 1.00000
  Se10 Se 0.25000 0.97489 0.61768 1.00000
  Se11 Se 0.75000 0.52511 0.11768 1.00000
  Se12 Se 0.25000 0.47489 0.88232 1.00000
  V1 V 0.75000 0.61174 0.96160 1.00000
  V2 V 0.25000 0.38826 0.03840 1.00000
  V3 V 0.75000 0.11174 0.53840 1.00000
  V4 V 0.25000 0.88826 0.46160 1.00000
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