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Th3Ni7Ge4

Alexandria ALEX

Alex-ID: agm005693552 · Space group: C2/m (#12)

Basic Information

Formula
Th3Ni7Ge4
Alex-ID
agm005693552
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.83
ų
Cell a
4.1119
Å
Cell b
8.0425
Å
Cell c
7.7719
Å
α angle
71.47
°
β angle
74.66
°
γ angle
75.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ni7Ge4
Th
3.00 · 21.4%
Ni
7.00 · 50.0%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.6015
eV/atom
Corrected total energy
-89.6442
eV
Raw total energy
-89.6442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
8.9742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

ThNi4Ge Th3(NiGe)4 Th(NiGe)2

Computed at

2023-06-29 17:32:52.373238

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: agm005693552).

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 agm005693552
data_agm005693552
_cell_length_a     4.11186
_cell_length_b     8.04252
_cell_length_c     7.77185
_cell_angle_alpha  71.46635
_cell_angle_beta   74.66064
_cell_angle_gamma  75.18891
_cell_volume       230.82966
_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 0.31917 0.18465 0.17700 1.00000
  Th2 Th 0.68083 0.81535 0.82300 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.32459 0.79834 0.55249 1.00000
  Ni2 Ni 0.50298 0.21281 0.78123 1.00000
  Ni3 Ni 0.87523 0.35240 0.89713 1.00000
  Ni4 Ni 0.67541 0.20166 0.44751 1.00000
  Ni5 Ni 0.12477 0.64760 0.10287 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49702 0.78719 0.21877 1.00000
  Ge1 Ge 0.66931 0.47768 0.18369 1.00000
  Ge2 Ge 0.33069 0.52232 0.81631 1.00000
  Ge3 Ge 0.87695 0.89898 0.34711 1.00000
  Ge4 Ge 0.12305 0.10102 0.65289 1.00000
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