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Th3Ni3Ge2

Alexandria ALEX

Alex-ID: agm005579752 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th3Ni3Ge2
Alex-ID
agm005579752
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
322.31
ų
Cell a
4.1862
Å
Cell b
5.7761
Å
Cell c
14.3016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ni3Ge2
Th
6.00 · 37.5%
Ni
6.00 · 37.5%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.6171
eV/atom
Corrected total energy
-107.5805
eV
Raw total energy
-107.5805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.6143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_126_spg63

Decomposition

ThNiGe ThNi

Computed at

2023-06-06 06:04:49.813688

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: agm005579752).

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 agm005579752
data_agm005579752
_cell_length_a     4.18622
_cell_length_b     5.77614
_cell_length_c     14.30157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.24593
_cell_volume       322.31049
_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 0.91238 0.82476 0.39453 1.00000
  Th2 Th 0.08762 0.17524 0.89453 1.00000
  Th3 Th 0.91238 0.82476 0.10547 1.00000
  Th4 Th 0.08762 0.17524 0.60547 1.00000
  Th5 Th 0.61989 0.23977 0.25000 1.00000
  Th6 Th 0.38011 0.76023 0.75000 1.00000
  Ni1 Ni 0.61275 0.22550 0.46060 1.00000
  Ni2 Ni 0.38725 0.77450 0.96060 1.00000
  Ni3 Ni 0.61275 0.22550 0.03940 1.00000
  Ni4 Ni 0.38725 0.77450 0.53940 1.00000
  Ni5 Ni 0.33852 0.67703 0.25000 1.00000
  Ni6 Ni 0.66148 0.32297 0.75000 1.00000
  Ge1 Ge 0.79743 0.59485 0.89938 1.00000
  Ge2 Ge 0.20257 0.40515 0.39938 1.00000
  Ge3 Ge 0.79743 0.59485 0.60062 1.00000
  Ge4 Ge 0.20257 0.40515 0.10062 1.00000
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