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Tb12Al4InN3

Alexandria ALEX

Alex-ID: agm004706751 · Space group: Im-3m (#229)

Basic Information

Formula
Tb12Al4InN3
Alex-ID
agm004706751
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
501.74
ų
Cell a
8.6703
Å
Cell b
8.6703
Å
Cell c
8.6703
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Al4InN3
Tb
12.00 · 60.0%
Al
4.00 · 20.0%
In
1.00 · 5.0%
N
3.00 · 15.0%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
-0.5527
eV/atom
Corrected total energy
-108.2511
eV
Raw total energy
-108.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

TbAl Tb2Al Tb3AlN Tb3InN

Computed at

2022-07-03 13:45:56.911997

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: agm004706751).

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 agm004706751
data_agm004706751
_cell_length_a     8.67031
_cell_length_b     8.67031
_cell_length_c     8.67031
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       501.74381
_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 0.50000 0.75000 1.00000
  Tb2 Tb 0.72517 1.00000 0.72517 1.00000
  Tb3 Tb 0.27483 0.00000 0.27483 1.00000
  Tb4 Tb 0.75000 0.50000 0.25000 1.00000
  Tb5 Tb 0.72517 0.72517 1.00000 1.00000
  Tb6 Tb 0.27483 0.27483 0.00000 1.00000
  Tb7 Tb 0.75000 0.25000 0.50000 1.00000
  Tb8 Tb 0.25000 0.75000 0.50000 1.00000
  Tb9 Tb 0.50000 0.25000 0.75000 1.00000
  Tb10 Tb 1.00000 0.72517 0.72517 1.00000
  Tb11 Tb 0.50000 0.75000 0.25000 1.00000
  Tb12 Tb 0.00000 0.27483 0.27483 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
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