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Tb3Ga3Ni8

Alexandria ALEX

Alex-ID: agm003376409 · Space group: Immm (#71)

Basic Information

Formula
Tb3Ga3Ni8
Alex-ID
agm003376409
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.85
ų
Cell a
4.0851
Å
Cell b
7.7994
Å
Cell c
7.7994
Å
α angle
68.91
°
β angle
74.82
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ga3Ni8
Tb
3.00 · 21.4%
Ga
3.00 · 21.4%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.4215
eV/atom
Corrected total energy
-75.1571
eV
Raw total energy
-75.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
8.5068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

TbGa2Ni3 Tb3(GaNi3)2 TbGaNi4

Computed at

2022-02-09 01:03:06.292944

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: agm003376409).

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 agm003376409
data_agm003376409
_cell_length_a     4.08510
_cell_length_b     7.79939
_cell_length_c     7.79939
_cell_angle_alpha  68.91473
_cell_angle_beta   74.81800
_cell_angle_gamma  74.81800
_cell_volume       219.85495
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.79581 0.20419 0.20419 1.00000
  Tb3 Tb 0.20419 0.79581 0.79581 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.76394 0.23606 1.00000
  Ga3 Ga 0.00000 0.23606 0.76394 1.00000
  Ni1 Ni 0.61264 0.10733 0.66738 1.00000
  Ni2 Ni 0.38736 0.89267 0.33262 1.00000
  Ni3 Ni 0.61264 0.66738 0.10733 1.00000
  Ni4 Ni 0.38736 0.33262 0.89267 1.00000
  Ni5 Ni 0.80961 0.86188 0.51891 1.00000
  Ni6 Ni 0.19039 0.13812 0.48109 1.00000
  Ni7 Ni 0.80961 0.51891 0.86188 1.00000
  Ni8 Ni 0.19039 0.48109 0.13812 1.00000
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