Navigation

HEAS Data Platform · Materials Science Database

TbPaV2O8

Alexandria ALEX

Alex-ID: agm004889934 · Space group: I-4m2 (#119)

Basic Information

Formula
TbPaV2O8
Alex-ID
agm004889934
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
167.01
ų
Cell a
6.0183
Å
Cell b
6.0183
Å
Cell c
6.0183
Å
α angle
107.26
°
β angle
107.26
°
γ angle
113.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPaV2O8
Tb
1.00 · 8.3%
Pa
1.00 · 8.3%
V
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-3.2508
eV/atom
Corrected total energy
-111.0435
eV
Raw total energy
-102.0611
eV

Electronic Structure

Indirect band gap
0.7192
eV
Direct band gap
0.8137
eV
DOS at Fermi level
-0.0570
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

PaVO5 V3O5 TbPaO4 TbVO4

Computed at

2023-01-07 05:04:41.142991

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: agm004889934).

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 agm004889934
data_agm004889934
_cell_length_a     6.01826
_cell_length_b     6.01826
_cell_length_c     6.01826
_cell_angle_alpha  107.26360
_cell_angle_beta   107.26360
_cell_angle_gamma  113.98288
_cell_volume       167.01304
_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
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.37584 0.06478 0.31106 1.00000
  O2 O 0.30481 0.48454 0.17974 1.00000
  O3 O 0.30481 0.12507 0.82026 1.00000
  O4 O 0.75372 0.06478 0.68894 1.00000
  O5 O 0.87493 0.69519 0.17974 1.00000
  O6 O 0.93522 0.24628 0.31106 1.00000
  O7 O 0.93522 0.62416 0.68894 1.00000
  O8 O 0.51546 0.69519 0.82026 1.00000
Get direct link