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TbNi9Ge2

Alexandria ALEX

Alex-ID: agm045359205 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
TbNi9Ge2
Alex-ID
agm045359205
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
307.53
ų
Cell a
7.6736
Å
Cell b
7.6736
Å
Cell c
7.6736
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi9Ge2
Tb
2.00 · 8.3%
Ni
18.00 · 75.0%
Ge
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.3430
eV/atom
Corrected total energy
-140.0769
eV
Raw total energy
-140.0769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_2_spg141

Decomposition

Tb2(Ni3Ge)3 TbNi5 Ni3Ge

Computed at

2025-03-01 09:02:35

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: agm045359205).

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 agm045359205
data_agm045359205
_cell_length_a     7.67364
_cell_length_b     7.67364
_cell_length_c     7.67364
_cell_angle_alpha  99.60213
_cell_angle_beta   99.60213
_cell_angle_gamma  131.78898
_cell_volume       307.52833
_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
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.35117 0.93297 0.17063 1.00000
  Ni3 Ni 0.76234 0.18054 0.82937 1.00000
  Ni4 Ni 0.43054 0.10117 0.91820 1.00000
  Ni5 Ni 0.48766 0.81703 0.91820 1.00000
  Ni6 Ni 0.89883 0.56946 0.08180 1.00000
  Ni7 Ni 0.18297 0.51234 0.08180 1.00000
  Ni8 Ni 0.81946 0.23766 0.17063 1.00000
  Ni9 Ni 0.06703 0.23766 0.41820 1.00000
  Ni10 Ni 0.89883 0.81703 0.32937 1.00000
  Ni11 Ni 0.48766 0.56946 0.67063 1.00000
  Ni12 Ni 0.81946 0.64883 0.58180 1.00000
  Ni13 Ni 0.76234 0.93297 0.58180 1.00000
  Ni14 Ni 0.35117 0.18054 0.41820 1.00000
  Ni15 Ni 0.18297 0.10117 0.67063 1.00000
  Ni16 Ni 0.43054 0.51234 0.32937 1.00000
  Ni17 Ni 0.06703 0.64883 0.82937 1.00000
  Ni18 Ni 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.62500 0.37500 0.75000 1.00000
  Ge2 Ge 0.12500 0.37500 0.75000 1.00000
  Ge3 Ge 0.62500 0.37500 0.25000 1.00000
  Ge4 Ge 0.62500 0.87500 0.25000 1.00000
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