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TbAl8Cu4Si

Alexandria ALEX

Alex-ID: agm018525751 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
TbAl8Cu4Si
Alex-ID
agm018525751
Elements
4
Sites
14
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
232.33
ų
Cell a
4.1028
Å
Cell b
4.1028
Å
Cell c
13.8023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl8Cu4Si
Tb
1.00 · 7.1%
Al
8.00 · 57.1%
Cu
4.00 · 28.6%
Si
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-60.5860
eV
Raw total energy
-60.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_28_spg99

Decomposition

TbAl8Cu4Si

Computed at

2024-12-08 02:04:42

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: agm018525751).

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 agm018525751
data_agm018525751
_cell_length_a     4.10276
_cell_length_b     4.10276
_cell_length_c     13.80234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.33025
_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 0.00000 0.00207 1.00000
  Al1 Al 0.50000 0.00000 0.81277 1.00000
  Al2 Al 0.00000 0.50000 0.81277 1.00000
  Al3 Al 0.50000 0.00000 0.19168 1.00000
  Al4 Al 0.00000 0.50000 0.19168 1.00000
  Al5 Al 0.50000 0.00000 0.60503 1.00000
  Al6 Al 0.00000 0.50000 0.60503 1.00000
  Al7 Al 0.50000 0.00000 0.39496 1.00000
  Al8 Al 0.00000 0.50000 0.39496 1.00000
  Cu1 Cu 0.50000 0.50000 0.49913 1.00000
  Cu2 Cu 0.00000 0.00000 0.70796 1.00000
  Cu3 Cu 0.00000 0.00000 0.29012 1.00000
  Cu4 Cu 0.50000 0.50000 0.91383 1.00000
  Si1 Si 0.50000 0.50000 0.07792 1.00000
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