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Y3VSe20

Alexandria ALEX

Alex-ID: agm008243115 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Y3VSe20
Alex-ID
agm008243115
Elements
3
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
749.07
ų
Cell a
3.7227
Å
Cell b
8.2630
Å
Cell c
25.7702
Å
α angle
96.33
°
β angle
104.25
°
γ angle
77.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3VSe20
Y
3.00 · 12.5%
V
1.00 · 4.2%
Se
20.00 · 83.3%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.5802
eV/atom
Corrected total energy
-112.2450
eV
Raw total energy
-112.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
9.4264
Total magnetisation
0.6474
μB

Additional Information

Prototype ID

AB3C20_2_spg5

Decomposition

V2Se9 Y2Se3 Se

Computed at

2024-05-06 05:47:01.728438

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: agm008243115).

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 agm008243115
data_agm008243115
_cell_length_a     3.72274
_cell_length_b     8.26295
_cell_length_c     25.77022
_cell_angle_alpha  96.32550
_cell_angle_beta   104.25235
_cell_angle_gamma  77.62028
_cell_volume       749.06911
_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
  Y1 Y 0.67473 0.67090 0.50592 1.00000
  Y2 Y 0.73526 0.44352 0.24049 1.00000
  Y3 Y 0.91603 0.33036 0.74460 1.00000
  V1 V 0.73991 0.57787 0.99699 1.00000
  Se1 Se 0.25410 0.74873 0.04915 1.00000
  Se2 Se 0.16036 0.90445 0.56131 1.00000
  Se3 Se 0.30056 0.15541 0.20080 1.00000
  Se4 Se 0.43941 0.09318 0.69300 1.00000
  Se5 Se 0.07259 0.76542 0.95640 1.00000
  Se6 Se 0.99175 0.91742 0.46723 1.00000
  Se7 Se 0.43149 0.21716 0.29309 1.00000
  Se8 Se 0.60257 0.09463 0.78777 1.00000
  Se9 Se 0.15090 0.71274 0.27948 1.00000
  Se10 Se 0.28902 0.60461 0.74252 1.00000
  Se11 Se 0.35384 0.34901 0.98374 1.00000
  Se12 Se 0.29500 0.40211 0.50296 1.00000
  Se13 Se 0.96408 0.40942 0.08157 1.00000
  Se14 Se 0.05997 0.43175 0.58940 1.00000
  Se15 Se 0.01237 0.58782 0.16113 1.00000
  Se16 Se 0.52881 0.55922 0.65888 1.00000
  Se17 Se 0.58490 0.41906 0.90450 1.00000
  Se18 Se 0.51458 0.45773 0.40708 1.00000
  Se19 Se 0.92322 0.60110 0.34915 1.00000
  Se20 Se 0.00457 0.54638 0.84283 1.00000
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