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TbGdAl

Alexandria ALEX

Alex-ID: agm093273753 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TbGdAl
Alex-ID
agm093273753
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
160.67
ų
Cell a
5.2841
Å
Cell b
5.2841
Å
Cell c
6.6445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGdAl
Tb
2.00 · 33.3%
Gd
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.2689
eV/atom
Corrected total energy
-46.5307
eV
Raw total energy
-46.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0041
Total magnetisation
15.5414
μB

Additional Information

Prototype ID

ABC_451_spg63

Decomposition

Gd2Al Tb2Al

Computed at

2025-04-15 16:20:22

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: agm093273753).

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 agm093273753
data_agm093273753
_cell_length_a     5.28409
_cell_length_b     5.28409
_cell_length_c     6.64452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.67010
_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 0.33333 0.66667 0.25000 1.00000
  Tb2 Tb 0.66667 0.33333 0.75000 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.75000 1.00000
  Al2 Al 0.66667 0.33333 0.25000 1.00000
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