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VCr3(AgSe4)2

Alexandria ALEX

Alex-ID: agm040283003 · Space group: R-3m (#166)

Basic Information

Formula
VCr3(AgSe4)2
Alex-ID
agm040283003
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.63
ų
Cell a
7.5383
Å
Cell b
7.5383
Å
Cell c
7.5383
Å
α angle
60.84
°
β angle
60.84
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr3(AgSe4)2
V
1.00 · 7.1%
Cr
3.00 · 21.4%
Ag
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-77.9322
eV
Raw total energy
-77.9322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9885
Total magnetisation
9.4495
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Cr2AgSe4 VSe2 Ag

Computed at

2024-10-15 18:37:56.563248

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: agm040283003).

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 agm040283003
data_agm040283003
_cell_length_a     7.53834
_cell_length_b     7.53834
_cell_length_c     7.53834
_cell_angle_alpha  60.83815
_cell_angle_beta   60.83815
_cell_angle_gamma  60.83815
_cell_volume       308.63403
_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
  V1 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.87644 0.87644 0.87644 1.00000
  Ag2 Ag 0.12356 0.12356 0.12356 1.00000
  Se1 Se 0.29111 0.73585 0.73585 1.00000
  Se2 Se 0.26415 0.70889 0.26415 1.00000
  Se3 Se 0.26415 0.26415 0.70889 1.00000
  Se4 Se 0.26425 0.26425 0.26425 1.00000
  Se5 Se 0.73585 0.73585 0.29111 1.00000
  Se6 Se 0.73575 0.73575 0.73575 1.00000
  Se7 Se 0.70889 0.26415 0.26415 1.00000
  Se8 Se 0.73585 0.29111 0.73585 1.00000
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