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KVCrSe3

Alexandria ALEX

Alex-ID: agm005025713 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KVCrSe3
Alex-ID
agm005025713
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.19
ų
Cell a
3.6645
Å
Cell b
8.7868
Å
Cell c
9.6381
Å
α angle
114.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVCrSe3
K
2.00 · 16.7%
V
2.00 · 16.7%
Cr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.7379
eV/atom
Corrected total energy
-69.4862
eV
Raw total energy
-69.4862
eV

Electronic Structure

Indirect band gap
0.0031
eV
Direct band gap
0.0340
eV
DOS at Fermi level
3.4276
Total magnetisation
5.4453
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

K2VSe3 K3Cr11Se18 K(V3Se4)4 Cr

Computed at

2022-07-25 17:01:41.290275

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: agm005025713).

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 agm005025713
data_agm005025713
_cell_length_a     3.66454
_cell_length_b     8.78684
_cell_length_c     9.63805
_cell_angle_alpha  114.14532
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.19155
_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
  K1 K 0.25000 0.22696 0.24773 1.00000
  K2 K 0.75000 0.77304 0.75227 1.00000
  V1 V 0.25000 0.07121 0.59457 1.00000
  V2 V 0.75000 0.92879 0.40543 1.00000
  Cr1 Cr 0.25000 0.67246 0.15264 1.00000
  Cr2 Cr 0.75000 0.32754 0.84736 1.00000
  Se1 Se 0.75000 0.87297 0.13844 1.00000
  Se2 Se 0.25000 0.12703 0.86156 1.00000
  Se3 Se 0.25000 0.75990 0.45051 1.00000
  Se4 Se 0.75000 0.24010 0.54949 1.00000
  Se5 Se 0.75000 0.46780 0.13462 1.00000
  Se6 Se 0.25000 0.53220 0.86538 1.00000
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