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Tb3GaGe

Alexandria ALEX

Alex-ID: agm003713699 · Space group: C2/m (#12)

Basic Information

Formula
Tb3GaGe
Alex-ID
agm003713699
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.68
ų
Cell a
4.0901
Å
Cell b
7.8694
Å
Cell c
8.3013
Å
α angle
92.68
°
β angle
90.03
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3GaGe
Tb
6.00 · 60.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.5478
eV/atom
Corrected total energy
-48.5651
eV
Raw total energy
-48.5651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
8.7780
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Tb12Ga7Ge Tb5Ge3 TbGa

Computed at

2022-04-15 21:15:24.020584

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: agm003713699).

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 agm003713699
data_agm003713699
_cell_length_a     4.09014
_cell_length_b     7.86941
_cell_length_c     8.30129
_cell_angle_alpha  92.68071
_cell_angle_beta   90.03036
_cell_angle_gamma  105.08367
_cell_volume       257.68348
_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 0.07071 0.17469 0.39422 1.00000
  Tb2 Tb 0.42645 0.88404 0.63115 1.00000
  Tb3 Tb 0.61740 0.27007 0.79037 1.00000
  Tb4 Tb 0.97321 0.97936 0.02736 1.00000
  Tb5 Tb 0.25901 0.55077 0.03163 1.00000
  Tb6 Tb 0.78493 0.60326 0.38989 1.00000
  Ga1 Ga 0.22764 0.48937 0.64063 1.00000
  Ga2 Ga 0.81640 0.66487 0.78099 1.00000
  Ge1 Ge 0.41494 0.86237 0.27385 1.00000
  Ge2 Ge 0.62914 0.29159 0.14769 1.00000
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