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Tb6Ga2Ag

Alexandria ALEX

Alex-ID: agm005802448 · Space group: Immm (#71)

Basic Information

Formula
Tb6Ga2Ag
Alex-ID
agm005802448
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
489.40
ų
Cell a
8.6068
Å
Cell b
8.6068
Å
Cell c
8.6068
Å
α angle
106.00
°
β angle
111.81
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ga2Ag
Tb
12.00 · 66.7%
Ga
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.3323
eV/atom
Corrected total energy
-79.3886
eV
Raw total energy
-79.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
17.6085
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Tb3Ga2 Tb TbAg

Computed at

2023-07-07 04:18:19.412802

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: agm005802448).

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 agm005802448
data_agm005802448
_cell_length_a     8.60675
_cell_length_b     8.60675
_cell_length_c     8.60675
_cell_angle_alpha  106.00194
_cell_angle_beta   111.80574
_cell_angle_gamma  110.66291
_cell_volume       489.39910
_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 0.55058 0.72830 0.82229 1.00000
  Tb2 Tb 0.44942 0.27170 0.17771 1.00000
  Tb3 Tb 0.09399 0.27170 0.82229 1.00000
  Tb4 Tb 0.90601 0.72830 0.17771 1.00000
  Tb5 Tb 0.80342 0.75065 0.55406 1.00000
  Tb6 Tb 0.19658 0.24935 0.44594 1.00000
  Tb7 Tb 0.19658 0.75065 0.94723 1.00000
  Tb8 Tb 0.80342 0.24935 0.05277 1.00000
  Tb9 Tb 0.70567 0.38150 0.67583 1.00000
  Tb10 Tb 0.29433 0.61850 0.32417 1.00000
  Tb11 Tb 0.29433 0.97017 0.67583 1.00000
  Tb12 Tb 0.70567 0.02983 0.32417 1.00000
  Ga1 Ga 0.50000 0.37771 0.87771 1.00000
  Ga2 Ga 0.50000 0.62229 0.12229 1.00000
  Ga3 Ga 0.64329 1.00000 0.64329 1.00000
  Ga4 Ga 0.35671 0.00000 0.35671 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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