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TbTh(GaNi2)2

Alexandria ALEX

Alex-ID: agm033542992 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbTh(GaNi2)2
Alex-ID
agm033542992
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.42
ų
Cell a
9.4510
Å
Cell b
9.4510
Å
Cell c
9.4510
Å
α angle
25.47
°
β angle
25.47
°
γ angle
25.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh(GaNi2)2
Tb
1.00 · 12.5%
Th
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.5642
eV/atom
Corrected total energy
-45.7625
eV
Raw total energy
-45.7625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

TbGaNi Tb2Th(GaNi)3 ThGaNi4

Computed at

2025-07-01 07:27:18

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: agm033542992).

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 agm033542992
data_agm033542992
_cell_length_a     9.45095
_cell_length_b     9.45095
_cell_length_c     9.45095
_cell_angle_alpha  25.46989
_cell_angle_beta   25.46989
_cell_angle_gamma  25.46989
_cell_volume       137.42208
_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 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.25484 0.25484 0.25484 1.00000
  Ga2 Ga 0.74516 0.74516 0.74516 1.00000
  Ni1 Ni 0.60215 0.60215 0.60215 1.00000
  Ni2 Ni 0.10290 0.10290 0.10290 1.00000
  Ni3 Ni 0.89710 0.89710 0.89710 1.00000
  Ni4 Ni 0.39785 0.39785 0.39785 1.00000
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