Navigation

HEAS Data Platform · Materials Science Database

ThNi3Ge2

Alexandria ALEX

Alex-ID: agm003424751 · Space group: C2/m (#12)

Basic Information

Formula
ThNi3Ge2
Alex-ID
agm003424751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.42
ų
Cell a
3.9863
Å
Cell b
7.9043
Å
Cell c
7.0448
Å
α angle
114.89
°
β angle
90.00
°
γ angle
104.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi3Ge2
Th
2.00 · 16.7%
Ni
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.5474
eV/atom
Corrected total energy
-74.5859
eV
Raw total energy
-74.5859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
9.1232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

ThNi4Ge Ni3Ge Th(NiGe)2

Computed at

2022-02-13 18:04:21.435201

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: agm003424751).

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 agm003424751
data_agm003424751
_cell_length_a     3.98633
_cell_length_b     7.90428
_cell_length_c     7.04476
_cell_angle_alpha  114.89313
_cell_angle_beta   90.00000
_cell_angle_gamma  104.60554
_cell_volume       193.41505
_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 0.84670 0.69340 0.92420 1.00000
  Th2 Th 0.15330 0.30660 0.07580 1.00000
  Ni1 Ni 0.31278 0.62555 0.55323 1.00000
  Ni2 Ni 0.96944 0.93888 0.63208 1.00000
  Ni3 Ni 0.59257 0.18514 0.66493 1.00000
  Ni4 Ni 0.40743 0.81486 0.33507 1.00000
  Ni5 Ni 0.03056 0.06112 0.36792 1.00000
  Ni6 Ni 0.68722 0.37445 0.44677 1.00000
  Ge1 Ge 0.47738 0.95477 0.80506 1.00000
  Ge2 Ge 0.52262 0.04523 0.19494 1.00000
  Ge3 Ge 0.81483 0.62967 0.33418 1.00000
  Ge4 Ge 0.18517 0.37033 0.66582 1.00000
Get direct link