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Tb12Al2In5

Alexandria ALEX

Alex-ID: agm003371817 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Al2In5
Alex-ID
agm003371817
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.07
ų
Cell a
9.6586
Å
Cell b
8.2383
Å
Cell c
8.3281
Å
α angle
86.19
°
β angle
90.00
°
γ angle
125.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Al2In5
Tb
12.00 · 63.2%
Al
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.2136
eV/atom
Corrected total energy
-80.9851
eV
Raw total energy
-80.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7900
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_35_spg12

Decomposition

TbAl Tb2In

Computed at

2022-02-06 12:05:08.783855

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: agm003371817).

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 agm003371817
data_agm003371817
_cell_length_a     9.65863
_cell_length_b     8.23831
_cell_length_c     8.32809
_cell_angle_alpha  86.19342
_cell_angle_beta   90.00000
_cell_angle_gamma  125.88794
_cell_volume       535.06895
_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 0.90207 0.80414 0.13873 1.00000
  Tb2 Tb 0.03643 0.70164 0.79670 1.00000
  Tb3 Tb 0.66521 0.70164 0.79670 1.00000
  Tb4 Tb 0.17928 0.77203 0.36248 1.00000
  Tb5 Tb 0.59275 0.77203 0.36248 1.00000
  Tb6 Tb 0.42307 0.84615 0.69340 1.00000
  Tb7 Tb 0.57693 0.15385 0.30660 1.00000
  Tb8 Tb 0.82072 0.22797 0.63752 1.00000
  Tb9 Tb 0.40725 0.22797 0.63752 1.00000
  Tb10 Tb 0.96357 0.29836 0.20330 1.00000
  Tb11 Tb 0.33479 0.29836 0.20330 1.00000
  Tb12 Tb 0.09793 0.19586 0.86127 1.00000
  Al1 Al 0.68396 0.00000 0.00000 1.00000
  Al2 Al 0.31604 1.00000 1.00000 1.00000
  In1 In 0.22403 0.44807 0.51937 1.00000
  In2 In 0.32819 0.65638 0.05028 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.67181 0.34362 0.94972 1.00000
  In5 In 0.77597 0.55193 0.48063 1.00000
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