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HEAS Data Platform · Materials Science Database

TbNi2Ge

Alexandria ALEX

Alex-ID: agm005678564 · Space group: Pnma (#62)

Basic Information

Formula
TbNi2Ge
Alex-ID
agm005678564
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
258.01
ų
Cell a
5.5445
Å
Cell b
6.4952
Å
Cell c
7.1646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi2Ge
Tb
4.00 · 25.0%
Ni
8.00 · 50.0%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.6234
eV/atom
Corrected total energy
-93.2436
eV
Raw total energy
-93.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

TbNi3Ge2 TbNiGe Tb2Ni7

Computed at

2023-07-12 08:08:22.977909

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: agm005678564).

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 agm005678564
data_agm005678564
_cell_length_a     5.54447
_cell_length_b     6.49518
_cell_length_c     7.16461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.01414
_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 0.34525 0.25000 0.03043 1.00000
  Tb2 Tb 0.84525 0.75000 0.46957 1.00000
  Tb3 Tb 0.65475 0.75000 0.96957 1.00000
  Tb4 Tb 0.15475 0.25000 0.53043 1.00000
  Ni1 Ni 0.91625 0.05732 0.17287 1.00000
  Ni2 Ni 0.41625 0.94268 0.32713 1.00000
  Ni3 Ni 0.08375 0.55732 0.82713 1.00000
  Ni4 Ni 0.58375 0.44268 0.67287 1.00000
  Ni5 Ni 0.08375 0.94268 0.82713 1.00000
  Ni6 Ni 0.58375 0.05732 0.67287 1.00000
  Ni7 Ni 0.91625 0.44268 0.17287 1.00000
  Ni8 Ni 0.41625 0.55732 0.32713 1.00000
  Ge1 Ge 0.65429 0.25000 0.37561 1.00000
  Ge2 Ge 0.15429 0.75000 0.12439 1.00000
  Ge3 Ge 0.34571 0.75000 0.62439 1.00000
  Ge4 Ge 0.84571 0.25000 0.87561 1.00000
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