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Tb3ScV4O12

Alexandria ALEX

Alex-ID: agm011671504 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Tb3ScV4O12
Alex-ID
agm011671504
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
230.66
ų
Cell a
7.6984
Å
Cell b
5.3063
Å
Cell c
5.6486
Å
α angle
91.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ScV4O12
Tb
3.00 · 15.0%
Sc
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-3.2485
eV/atom
Corrected total energy
-181.1717
eV
Raw total energy
-166.0162
eV

Electronic Structure

Indirect band gap
1.3780
eV
Direct band gap
1.4885
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Sc3VO6 V2O3 TbVO3

Computed at

2024-04-08 08:08:11

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: agm011671504).

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 agm011671504
data_agm011671504
_cell_length_a     7.69837
_cell_length_b     5.30626
_cell_length_c     5.64863
_cell_angle_alpha  91.56280
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.65810
_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 0.00000 0.97547 0.92472 1.00000
  Tb2 Tb 0.50000 0.48504 0.56284 1.00000
  Tb3 Tb 0.50000 0.02554 0.07360 1.00000
  Sc1 Sc 0.00000 0.51330 0.44192 1.00000
  V1 V 0.75356 0.00249 0.49704 1.00000
  V2 V 0.24626 0.49836 0.00242 1.00000
  V3 V 0.24644 0.00249 0.49704 1.00000
  V4 V 0.75374 0.49836 0.00242 1.00000
  O1 O 0.69595 0.18738 0.80718 1.00000
  O2 O 0.31140 0.30521 0.30405 1.00000
  O3 O 0.19062 0.80984 0.19345 1.00000
  O4 O 0.81985 0.68304 0.68094 1.00000
  O5 O 0.80938 0.80984 0.19345 1.00000
  O6 O 0.18015 0.68304 0.68094 1.00000
  O7 O 0.30405 0.18738 0.80718 1.00000
  O8 O 0.68860 0.30521 0.30405 1.00000
  O9 O 0.00000 0.38444 0.06777 1.00000
  O10 O 0.00000 0.14578 0.54390 1.00000
  O11 O 0.50000 0.61374 0.95510 1.00000
  O12 O 0.50000 0.88405 0.45996 1.00000
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