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Tb2ZnGa3

Alexandria ALEX

Alex-ID: agm016384366 · Space group: Imm2 (#44)

Basic Information

Formula
Tb2ZnGa3
Alex-ID
agm016384366
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
123.30
ų
Cell a
5.7398
Å
Cell b
5.7398
Å
Cell c
5.7398
Å
α angle
135.11
°
β angle
97.02
°
γ angle
99.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnGa3
Tb
2.00 · 33.3%
Zn
1.00 · 16.7%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.6083
eV/atom
Corrected total energy
-23.2807
eV
Raw total energy
-23.2807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

Tb3(ZnGa2)2 TbGa2

Computed at

2024-12-12 11:16:04

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: agm016384366).

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 agm016384366
data_agm016384366
_cell_length_a     5.73977
_cell_length_b     5.73977
_cell_length_c     5.73977
_cell_angle_alpha  135.10861
_cell_angle_beta   97.02226
_cell_angle_gamma  99.74707
_cell_volume       123.30025
_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 0.25010 0.74988 0.50022 1.00000
  Tb2 Tb 0.75033 0.25012 0.50022 1.00000
  Zn1 Zn 0.33199 0.50000 0.83199 1.00000
  Ga1 Ga 0.66370 0.50000 0.16370 1.00000
  Ga2 Ga 0.16975 0.00000 0.16975 1.00000
  Ga3 Ga 0.83533 0.00000 0.83533 1.00000
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