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AcVSe3

Alexandria ALEX

Alex-ID: agm003721079 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcVSe3
Alex-ID
agm003721079
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.83
ų
Cell a
4.8924
Å
Cell b
4.9673
Å
Cell c
10.6957
Å
α angle
103.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcVSe3
Ac
2.00 · 20.0%
V
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-1.2256
eV/atom
Corrected total energy
-59.6541
eV
Raw total energy
-59.6541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0225
Total magnetisation
2.9380
μB

Additional Information

Prototype ID

ABC3_943_spg12

Decomposition

V7Se12 Ac2Se3 V3Se4

Computed at

2022-04-18 03:28:53.775449

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: agm003721079).

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 agm003721079
data_agm003721079
_cell_length_a     4.89243
_cell_length_b     4.96735
_cell_length_c     10.69572
_cell_angle_alpha  103.42732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.82662
_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 0.25000 0.91419 0.67609 1.00000
  Ac2 Ac 0.75000 0.23809 0.32391 1.00000
  V1 V 0.25000 0.62814 0.10521 1.00000
  V2 V 0.75000 0.52292 0.89479 1.00000
  Se1 Se 0.75000 0.00953 0.86765 1.00000
  Se2 Se 0.75000 0.64332 0.13442 1.00000
  Se3 Se 0.75000 0.38554 0.61980 1.00000
  Se4 Se 0.25000 0.50890 0.86558 1.00000
  Se5 Se 0.25000 0.14188 0.13235 1.00000
  Se6 Se 0.25000 0.76573 0.38020 1.00000
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