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TbAl3Ag5

Alexandria ALEX

Alex-ID: agm072407477 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
TbAl3Ag5
Alex-ID
agm072407477
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
176.78
ų
Cell a
5.3478
Å
Cell b
5.3478
Å
Cell c
7.1376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl3Ag5
Tb
1.00 · 11.1%
Al
3.00 · 33.3%
Ag
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-0.0577
eV/atom
Corrected total energy
-30.6444
eV
Raw total energy
-30.6444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Tb2(AlAg)5 Tb3Al5Ag6 Tb(AlAg2)4

Computed at

2024-09-23 11:36:42.739964

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: agm072407477).

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 agm072407477
data_agm072407477
_cell_length_a     5.34775
_cell_length_b     5.34775
_cell_length_c     7.13756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.77585
_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 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.66667 0.33333 0.81292 1.00000
  Ag3 Ag 0.33333 0.66667 0.18708 1.00000
  Ag4 Ag 0.33333 0.66667 0.81292 1.00000
  Ag5 Ag 0.66667 0.33333 0.18708 1.00000
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