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Tb(MgGa3)2

Alexandria ALEX

Alex-ID: agm005613643 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb(MgGa3)2
Alex-ID
agm005613643
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
174.83
ų
Cell a
3.3279
Å
Cell b
7.7885
Å
Cell c
7.7885
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(MgGa3)2
Tb
1.00 · 11.1%
Mg
2.00 · 22.2%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.2673
eV/atom
Corrected total energy
-28.4032
eV
Raw total energy
-28.4032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9325
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Mg2Ga5 TbGa3 MgGa

Computed at

2023-07-08 14:54:37.114452

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: agm005613643).

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 agm005613643
data_agm005613643
_cell_length_a     3.32792
_cell_length_b     7.78846
_cell_length_c     7.78847
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00002
_cell_volume       174.82657
_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 1.00000 1.00000
  Mg1 Mg 0.00000 0.33333 0.66667 1.00000
  Mg2 Mg 1.00000 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.33744 0.33744 1.00000
  Ga2 Ga 0.50000 0.66256 0.66256 1.00000
  Ga3 Ga 0.50000 0.00000 0.66256 1.00000
  Ga4 Ga 0.50000 0.66256 1.00000 1.00000
  Ga5 Ga 0.50000 0.33744 0.00000 1.00000
  Ga6 Ga 0.50000 1.00000 0.33744 1.00000
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