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Pa4VO10

Alexandria ALEX

Alex-ID: agm005994903 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pa4VO10
Alex-ID
agm005994903
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.73
ų
Cell a
3.8519
Å
Cell b
3.8519
Å
Cell c
15.7020
Å
α angle
82.95
°
β angle
82.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4VO10
Pa
4.00 · 26.7%
V
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-3.7560
eV/atom
Corrected total energy
-153.0350
eV
Raw total energy
-144.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9287
Total magnetisation
4.8203
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Pa2VO6 Pa3O7 V

Computed at

2023-08-08 11:49:34.500031

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: agm005994903).

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 agm005994903
data_agm005994903
_cell_length_a     3.85192
_cell_length_b     3.85192
_cell_length_c     15.70196
_cell_angle_alpha  82.95452
_cell_angle_beta   82.95452
_cell_angle_gamma  60.00000
_cell_volume       199.72748
_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
  Pa1 Pa 0.39701 0.39701 0.80898 1.00000
  Pa2 Pa 0.79931 0.79931 0.60207 1.00000
  Pa3 Pa 0.20069 0.20069 0.39793 1.00000
  Pa4 Pa 0.60299 0.60299 0.19102 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94607 0.94607 0.16180 1.00000
  O2 O 0.14960 0.14960 0.55121 1.00000
  O3 O 0.55064 0.55064 0.34809 1.00000
  O4 O 0.35251 0.35251 0.94247 1.00000
  O5 O 0.74956 0.74956 0.75132 1.00000
  O6 O 0.64749 0.64749 0.05753 1.00000
  O7 O 0.85040 0.85040 0.44879 1.00000
  O8 O 0.25044 0.25044 0.24868 1.00000
  O9 O 0.05393 0.05393 0.83820 1.00000
  O10 O 0.44936 0.44936 0.65191 1.00000
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