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ThNi3Ge2

Alexandria ALEX

Alex-ID: agm005806030 · Space group: C2/m (#12)

Basic Information

Formula
ThNi3Ge2
Alex-ID
agm005806030
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.22
ų
Cell a
3.9801
Å
Cell b
8.1426
Å
Cell c
9.5575
Å
α angle
107.09
°
β angle
90.00
°
γ angle
104.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi3Ge2
Th
3.00 · 16.7%
Ni
9.00 · 50.0%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.6048
eV/atom
Corrected total energy
-112.9122
eV
Raw total energy
-112.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
13.2622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

ThNi4Ge Ni3Ge Th(NiGe)2

Computed at

2023-08-23 09:31:37.374135

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: agm005806030).

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 agm005806030
data_agm005806030
_cell_length_a     3.98008
_cell_length_b     8.14262
_cell_length_c     9.55755
_cell_angle_alpha  107.09374
_cell_angle_beta   90.00000
_cell_angle_gamma  104.14624
_cell_volume       286.21892
_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
  Th1 Th 0.15651 0.31302 0.69638 1.00000
  Th2 Th 0.84349 0.68698 0.30362 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.04649 0.09298 0.34511 1.00000
  Ni2 Ni 0.95351 0.90702 0.65489 1.00000
  Ni3 Ni 0.21476 0.42952 0.38812 1.00000
  Ni4 Ni 0.78524 0.57048 0.61188 1.00000
  Ni5 Ni 0.62364 0.24728 0.19365 1.00000
  Ni6 Ni 0.37636 0.75272 0.80635 1.00000
  Ni7 Ni 0.50000 0.00000 0.50000 1.00000
  Ni8 Ni 0.32557 0.65114 0.03361 1.00000
  Ni9 Ni 0.67443 0.34886 0.96639 1.00000
  Ge1 Ge 0.20115 0.40230 0.12572 1.00000
  Ge2 Ge 0.79885 0.59770 0.87428 1.00000
  Ge3 Ge 0.46996 0.93992 0.22836 1.00000
  Ge4 Ge 0.53004 0.06008 0.77164 1.00000
  Ge5 Ge 0.35922 0.71844 0.55332 1.00000
  Ge6 Ge 0.64078 0.28156 0.44668 1.00000
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