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Tb3Ga4

Alexandria ALEX

Alex-ID: agm012074485 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ga4
Alex-ID
agm012074485
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.97
ų
Cell a
5.8764
Å
Cell b
5.8764
Å
Cell c
7.7181
Å
α angle
68.33
°
β angle
111.67
°
γ angle
138.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ga4
Tb
3.00 · 42.9%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.6122
eV/atom
Corrected total energy
-30.2998
eV
Raw total energy
-30.2998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1_spg2

Decomposition

TbGa Tb3Ga5

Computed at

2025-04-18 01:59:48

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: agm012074485).

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 agm012074485
data_agm012074485
_cell_length_a     5.87640
_cell_length_b     5.87640
_cell_length_c     7.71810
_cell_angle_alpha  68.32880
_cell_angle_beta   111.67120
_cell_angle_gamma  138.58941
_cell_volume       161.97209
_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 0.31746 0.68254 0.36321 1.00000
  Tb2 Tb 0.68254 0.31746 0.63679 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.81535 0.18465 0.06396 1.00000
  Ga2 Ga 0.18465 0.81535 0.93604 1.00000
  Ga3 Ga 0.96252 0.03748 0.65954 1.00000
  Ga4 Ga 0.03748 0.96252 0.34046 1.00000
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