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Cs3TbV2O8

Alexandria ALEX

Alex-ID: agm011296935 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs3TbV2O8
Alex-ID
agm011296935
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
280.69
ų
Cell a
6.1826
Å
Cell b
6.1826
Å
Cell c
8.4792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TbV2O8
Cs
3.00 · 21.4%
Tb
1.00 · 7.1%
V
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.7190
eV/atom
Corrected total energy
-103.1702
eV
Raw total energy
-94.1878
eV

Electronic Structure

Indirect band gap
3.3963
eV
Direct band gap
3.5059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_185_spg164

Decomposition

Cs3TbV2O8

Computed at

2024-08-04 05:47:27.316058

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: agm011296935).

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 agm011296935
data_agm011296935
_cell_length_a     6.18258
_cell_length_b     6.18258
_cell_length_c     8.47919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       280.68804
_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
  Cs1 Cs 0.33333 0.66667 0.23133 1.00000
  Cs2 Cs 0.66667 0.33333 0.76867 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.33333 0.66667 0.77946 1.00000
  V2 V 0.66667 0.33333 0.22054 1.00000
  O1 O 0.33333 0.66667 0.57968 1.00000
  O2 O 0.66667 0.33333 0.42032 1.00000
  O3 O 0.17656 0.82344 0.84531 1.00000
  O4 O 0.82344 0.17656 0.15469 1.00000
  O5 O 0.17656 0.35312 0.84531 1.00000
  O6 O 0.82344 0.64688 0.15469 1.00000
  O7 O 0.64688 0.82344 0.84531 1.00000
  O8 O 0.35312 0.17656 0.15469 1.00000
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