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Tb3AlAg2

Alexandria ALEX

Alex-ID: agm033906053 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3AlAg2
Alex-ID
agm033906053
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
145.99
ų
Cell a
5.1465
Å
Cell b
5.1465
Å
Cell c
6.3647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3AlAg2
Tb
3.00 · 50.0%
Al
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-25.3586
eV
Raw total energy
-25.3586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
3.6241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

TbAl TbAg

Computed at

2025-04-15 03:54:45

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: agm033906053).

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 agm033906053
data_agm033906053
_cell_length_a     5.14651
_cell_length_b     5.14651
_cell_length_c     6.36473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       145.99435
_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 0.50000 1.00000
  Tb2 Tb 0.66667 0.33333 0.82351 1.00000
  Tb3 Tb 0.33333 0.66667 0.17649 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.66667 0.33333 0.30539 1.00000
  Ag2 Ag 0.33333 0.66667 0.69461 1.00000
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