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TbAl3Ag

Alexandria ALEX

Alex-ID: agm069054792 · Space group: I4mm (#107)

Basic Information

Formula
TbAl3Ag
Alex-ID
agm069054792
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
99.65
ų
Cell a
4.1812
Å
Cell b
4.1812
Å
Cell c
6.4206
Å
α angle
71.00
°
β angle
109.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl3Ag
Tb
1.00 · 20.0%
Al
3.00 · 60.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.3683
eV/atom
Corrected total energy
-20.5616
eV
Raw total energy
-20.5616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Tb3Al7Ag2 Tb4Al12Ag TbAl5Ag7

Computed at

2025-04-14 09:32:53

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: agm069054792).

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 agm069054792
data_agm069054792
_cell_length_a     4.18121
_cell_length_b     4.18121
_cell_length_c     6.42065
_cell_angle_alpha  71.00068
_cell_angle_beta   108.99932
_cell_angle_gamma  90.00926
_cell_volume       99.64670
_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 0.19283 0.80717 0.07243 1.00000
  Al1 Al 0.95638 0.54388 0.60008 1.00000
  Al2 Al 0.45612 0.04362 0.60008 1.00000
  Al3 Al 0.60122 0.39878 0.88959 1.00000
  Ag1 Ag 0.81953 0.18047 0.32663 1.00000
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