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Tb2Al2Ag3

Alexandria ALEX

Alex-ID: agm009477399 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Al2Ag3
Alex-ID
agm009477399
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.24
ų
Cell a
5.6482
Å
Cell b
5.6482
Å
Cell c
6.6918
Å
α angle
71.41
°
β angle
71.41
°
γ angle
47.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al2Ag3
Tb
2.00 · 28.6%
Al
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.3441
eV/atom
Corrected total energy
-27.7182
eV
Raw total energy
-27.7182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

TbAl2Ag TbAlAg Tb14Ag51

Computed at

2024-03-10 00:21:35.045506

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: agm009477399).

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 agm009477399
data_agm009477399
_cell_length_a     5.64815
_cell_length_b     5.64815
_cell_length_c     6.69180
_cell_angle_alpha  71.41370
_cell_angle_beta   71.41370
_cell_angle_gamma  47.80490
_cell_volume       148.23582
_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 0.35424 0.35424 0.77068 1.00000
  Tb2 Tb 0.64576 0.64576 0.22932 1.00000
  Al1 Al 0.09894 0.09894 0.57710 1.00000
  Al2 Al 0.90106 0.90106 0.42290 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.34228 0.34228 0.25212 1.00000
  Ag3 Ag 0.65772 0.65772 0.74788 1.00000
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