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Tb3Al5Ag6

Alexandria ALEX

Alex-ID: agm017274786 · Space group: Immm (#71)

Basic Information

Formula
Tb3Al5Ag6
Alex-ID
agm017274786
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.24
ų
Cell a
8.4013
Å
Cell b
8.4013
Å
Cell c
8.4013
Å
α angle
147.92
°
β angle
115.63
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al5Ag6
Tb
3.00 · 21.4%
Al
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3509
eV/atom
Corrected total energy
-54.6442
eV
Raw total energy
-54.6442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
7.4213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Tb3Al5Ag6

Computed at

2025-01-02 03:39:33

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: agm017274786).

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 agm017274786
data_agm017274786
_cell_length_a     8.40133
_cell_length_b     8.40133
_cell_length_c     8.40133
_cell_angle_alpha  147.92212
_cell_angle_beta   115.63102
_cell_angle_gamma  73.74571
_cell_volume       279.24297
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.78939 0.78939 0.00000 1.00000
  Tb3 Tb 0.21061 0.21061 0.00000 1.00000
  Al1 Al 0.20338 0.84633 0.35705 1.00000
  Al2 Al 0.79662 0.15367 0.64295 1.00000
  Al3 Al 0.48928 0.84633 0.64295 1.00000
  Al4 Al 0.51072 0.15367 0.35705 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.17057 0.00000 0.17057 1.00000
  Ag2 Ag 0.82943 0.00000 0.82943 1.00000
  Ag3 Ag 0.92908 0.64230 0.28677 1.00000
  Ag4 Ag 0.07092 0.35770 0.71323 1.00000
  Ag5 Ag 0.35553 0.64230 0.71323 1.00000
  Ag6 Ag 0.64447 0.35770 0.28677 1.00000
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