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Tb(Al4Ag3)2

Alexandria ALEX

Alex-ID: agm073020439 · Space group: R-3 (#148)

Basic Information

Formula
Tb(Al4Ag3)2
Alex-ID
agm073020439
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.53
ų
Cell a
6.8335
Å
Cell b
6.8335
Å
Cell c
6.8335
Å
α angle
71.76
°
β angle
71.76
°
γ angle
71.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Al4Ag3)2
Tb
1.00 · 6.7%
Al
8.00 · 53.3%
Ag
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-52.7937
eV
Raw total energy
-52.7937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Al2Ag Tb4Al12Ag TbAl5Ag7

Computed at

2024-10-05 04:05:56.593159

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: agm073020439).

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 agm073020439
data_agm073020439
_cell_length_a     6.83353
_cell_length_b     6.83353
_cell_length_c     6.83353
_cell_angle_alpha  71.75659
_cell_angle_beta   71.75659
_cell_angle_gamma  71.75659
_cell_volume       279.53301
_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 0.78205 0.78205 0.78205 1.00000
  Al2 Al 0.21795 0.21795 0.21795 1.00000
  Al3 Al 0.19205 0.53633 0.85354 1.00000
  Al4 Al 0.53633 0.85354 0.19205 1.00000
  Al5 Al 0.85354 0.19205 0.53633 1.00000
  Al6 Al 0.80795 0.46367 0.14646 1.00000
  Al7 Al 0.46367 0.14646 0.80795 1.00000
  Al8 Al 0.14646 0.80795 0.46367 1.00000
  Ag1 Ag 0.83602 0.66666 0.41405 1.00000
  Ag2 Ag 0.66666 0.41405 0.83602 1.00000
  Ag3 Ag 0.41405 0.83602 0.66666 1.00000
  Ag4 Ag 0.16398 0.33334 0.58595 1.00000
  Ag5 Ag 0.33334 0.58595 0.16398 1.00000
  Ag6 Ag 0.58595 0.16398 0.33334 1.00000
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