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Tb(NiGe)2

Alexandria ALEX

Alex-ID: agm005287774 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(NiGe)2
Alex-ID
agm005287774
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.63
ų
Cell a
5.6871
Å
Cell b
5.6871
Å
Cell c
5.6871
Å
α angle
137.94
°
β angle
137.94
°
γ angle
60.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(NiGe)2
Tb
1.00 · 20.0%
Ni
2.00 · 40.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6969
eV/atom
Corrected total energy
-28.9191
eV
Raw total energy
-28.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2024
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tb(NiGe)2

Computed at

2022-12-12 09:29:39.059701

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: agm005287774).

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 agm005287774
data_agm005287774
_cell_length_a     5.68706
_cell_length_b     5.68706
_cell_length_c     5.68706
_cell_angle_alpha  137.94285
_cell_angle_beta   137.94285
_cell_angle_gamma  60.99054
_cell_volume       81.63028
_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
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62914 0.62914 0.00000 1.00000
  Ge2 Ge 0.37086 0.37086 0.00000 1.00000
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