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Ac2VS6

Alexandria ALEX

Alex-ID: agm005771448 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2VS6
Alex-ID
agm005771448
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
427.88
ų
Cell a
7.6345
Å
Cell b
6.0444
Å
Cell c
9.2792
Å
α angle
92.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2VS6
Ac
4.00 · 22.2%
V
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-1.8185
eV/atom
Corrected total energy
-116.9338
eV
Raw total energy
-108.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

V5S8 VS4 AcS2

Computed at

2023-07-09 18:15:51.577185

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: agm005771448).

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 agm005771448
data_agm005771448
_cell_length_a     7.63451
_cell_length_b     6.04438
_cell_length_c     9.27924
_cell_angle_alpha  92.20855
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.88125
_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
  Ac1 Ac 0.60123 0.05610 0.26189 1.00000
  Ac2 Ac 0.10123 0.44390 0.23811 1.00000
  Ac3 Ac 0.89877 0.55610 0.76189 1.00000
  Ac4 Ac 0.39877 0.94390 0.73811 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  S1 S 0.01680 0.06887 0.75095 1.00000
  S2 S 0.27608 0.16793 0.46320 1.00000
  S3 S 0.33758 0.17145 0.03431 1.00000
  S4 S 0.83758 0.32855 0.46569 1.00000
  S5 S 0.77608 0.33207 0.03680 1.00000
  S6 S 0.51680 0.43113 0.74905 1.00000
  S7 S 0.98320 0.93113 0.24905 1.00000
  S8 S 0.72392 0.83207 0.53680 1.00000
  S9 S 0.66242 0.82855 0.96569 1.00000
  S10 S 0.16242 0.67145 0.53431 1.00000
  S11 S 0.22392 0.66793 0.96320 1.00000
  S12 S 0.48320 0.56887 0.25095 1.00000
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