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Tb4Sc12V

Alexandria ALEX

Alex-ID: agm099582007 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Sc12V
Alex-ID
agm099582007
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
442.40
ų
Cell a
9.5215
Å
Cell b
9.5215
Å
Cell c
4.8798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sc12V
Tb
4.00 · 23.5%
Sc
12.00 · 70.6%
V
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.1326
eV/atom
Corrected total energy
-101.3723
eV
Raw total energy
-101.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4163
Total magnetisation
2.3117
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Tb Sc V

Computed at

2025-04-21 07:07:33

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: agm099582007).

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 agm099582007
data_agm099582007
_cell_length_a     9.52153
_cell_length_b     9.52153
_cell_length_c     4.87975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.39624
_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 0.75887 0.75887 0.00000 1.00000
  Tb2 Tb 0.24113 0.75887 0.00000 1.00000
  Tb3 Tb 0.75887 0.24113 0.00000 1.00000
  Tb4 Tb 0.24113 0.24113 0.00000 1.00000
  Sc1 Sc 0.00000 0.72294 0.50000 1.00000
  Sc2 Sc 0.50000 0.74246 0.50000 1.00000
  Sc3 Sc 0.00000 0.27706 0.50000 1.00000
  Sc4 Sc 0.50000 0.25754 0.50000 1.00000
  Sc5 Sc 0.72294 0.00000 0.50000 1.00000
  Sc6 Sc 0.27706 0.00000 0.50000 1.00000
  Sc7 Sc 0.74246 0.50000 0.50000 1.00000
  Sc8 Sc 0.25754 0.50000 0.50000 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.00000 1.00000
  Sc11 Sc 0.00000 0.50000 0.00000 1.00000
  Sc12 Sc 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
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