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Tb3GaNi9Ge2

Alexandria ALEX

Alex-ID: agm004671908 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Tb3GaNi9Ge2
Alex-ID
agm004671908
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
263.00
ų
Cell a
5.9474
Å
Cell b
5.9474
Å
Cell c
8.5856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3GaNi9Ge2
Tb
3.00 · 20.0%
Ga
1.00 · 6.7%
Ni
9.00 · 60.0%
Ge
2.00 · 13.3%

Energy & Stability

Energy above hull
0.3310
eV/atom
Formation energy
-0.2105
eV/atom
Corrected total energy
-81.3737
eV
Raw total energy
-81.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_89_spg164

Decomposition

Tb2Ni7 TbGaNi4 TbNi3Ge2 TbNiGe

Computed at

2022-07-01 06:12:02.131777

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: agm004671908).

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 agm004671908
data_agm004671908
_cell_length_a     5.94742
_cell_length_b     5.94742
_cell_length_c     8.58563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.00241
_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 0.33333 0.66667 0.70291 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.66667 0.33333 0.29709 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.86643 0.13357 0.72189 1.00000
  Ni2 Ni 0.86643 0.73287 0.72189 1.00000
  Ni3 Ni 0.26713 0.13357 0.72189 1.00000
  Ni4 Ni 0.73287 0.86643 0.27811 1.00000
  Ni5 Ni 0.13357 0.26713 0.27811 1.00000
  Ni6 Ni 0.13357 0.86643 0.27811 1.00000
  Ni7 Ni 0.50000 0.00000 0.00000 1.00000
  Ni8 Ni 0.00000 0.50000 0.00000 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.18441 1.00000
  Ge2 Ge 0.66667 0.33333 0.81559 1.00000
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