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Pa(VTe3)2

Alexandria ALEX

Alex-ID: agm005757672 · Space group: C2/m (#12)

Basic Information

Formula
Pa(VTe3)2
Alex-ID
agm005757672
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.53
ų
Cell a
3.9883
Å
Cell b
8.6859
Å
Cell c
9.2976
Å
α angle
111.53
°
β angle
102.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(VTe3)2
Pa
1.00 · 11.1%
V
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.4530
eV/atom
Corrected total energy
-50.6626
eV
Raw total energy
-50.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.9534
Total magnetisation
3.0977
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

VTe PaTe3 V5Te8

Computed at

2023-07-09 21:09:42.411112

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: agm005757672).

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 agm005757672
data_agm005757672
_cell_length_a     3.98828
_cell_length_b     8.68588
_cell_length_c     9.29757
_cell_angle_alpha  111.53440
_cell_angle_beta   102.38499
_cell_angle_gamma  90.00000
_cell_volume       291.52828
_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 0.50000 0.00000 0.00000 1.00000
  V1 V 0.82154 0.64377 0.64307 1.00000
  V2 V 0.17846 0.35623 0.35693 1.00000
  Te1 Te 0.32327 0.87482 0.64653 1.00000
  Te2 Te 0.00776 0.26525 0.01553 1.00000
  Te3 Te 0.66639 0.56630 0.33278 1.00000
  Te4 Te 0.99224 0.73475 0.98447 1.00000
  Te5 Te 0.67673 0.12518 0.35347 1.00000
  Te6 Te 0.33361 0.43370 0.66722 1.00000
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