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Tb12Er5Al2

Alexandria ALEX

Alex-ID: agm003372044 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Er5Al2
Alex-ID
agm003372044
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.41
ų
Cell a
9.2292
Å
Cell b
8.8357
Å
Cell c
8.2859
Å
α angle
92.57
°
β angle
90.00
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Er5Al2
Tb
12.00 · 63.2%
Er
5.00 · 26.3%
Al
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-85.4667
eV
Raw total energy
-85.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tb5Er TbErAl Er2Al

Computed at

2022-02-06 14:00:29.926232

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: agm003372044).

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 agm003372044
data_agm003372044
_cell_length_a     9.22915
_cell_length_b     8.83572
_cell_length_c     8.28591
_cell_angle_alpha  92.57320
_cell_angle_beta   90.00000
_cell_angle_gamma  121.48422
_cell_volume       575.41353
_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 0.92060 0.84120 0.11964 1.00000
  Tb2 Tb 0.04242 0.71204 0.77127 1.00000
  Tb3 Tb 0.66961 0.71204 0.77127 1.00000
  Tb4 Tb 0.17864 0.74922 0.32808 1.00000
  Tb5 Tb 0.57058 0.74922 0.32808 1.00000
  Tb6 Tb 0.44603 0.89207 0.67783 1.00000
  Tb7 Tb 0.55397 0.10793 0.32217 1.00000
  Tb8 Tb 0.82136 0.25078 0.67192 1.00000
  Tb9 Tb 0.42942 0.25078 0.67192 1.00000
  Tb10 Tb 0.95758 0.28796 0.22873 1.00000
  Tb11 Tb 0.33039 0.28796 0.22873 1.00000
  Tb12 Tb 0.07940 0.15880 0.88036 1.00000
  Er1 Er 0.23193 0.46386 0.57506 1.00000
  Er2 Er 0.31119 0.62239 0.98533 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.68881 0.37761 0.01467 1.00000
  Er5 Er 0.76807 0.53614 0.42494 1.00000
  Al1 Al 0.66846 1.00000 1.00000 1.00000
  Al2 Al 0.33154 0.00000 0.00000 1.00000
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