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Th3(ZnNi2)2

Alexandria ALEX

Alex-ID: agm005647768 · Space group: C2/m (#12)

Basic Information

Formula
Th3(ZnNi2)2
Alex-ID
agm005647768
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.39
ų
Cell a
4.0848
Å
Cell b
5.8815
Å
Cell c
8.3848
Å
α angle
113.23
°
β angle
90.00
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(ZnNi2)2
Th
3.00 · 33.3%
Zn
2.00 · 22.2%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.4133
eV/atom
Corrected total energy
-51.6790
eV
Raw total energy
-51.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.2799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

ThZnNi ThZnNi2 Th3Ni5

Computed at

2023-06-27 18:49:40.100976

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: agm005647768).

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 agm005647768
data_agm005647768
_cell_length_a     4.08479
_cell_length_b     5.88146
_cell_length_c     8.38479
_cell_angle_alpha  113.22533
_cell_angle_beta   90.00000
_cell_angle_gamma  110.31983
_cell_volume       171.39036
_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 0.63597 0.27195 0.69829 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.36403 0.72805 0.30171 1.00000
  Zn1 Zn 0.66449 0.32898 0.33546 1.00000
  Zn2 Zn 0.33551 0.67102 0.66454 1.00000
  Ni1 Ni 0.71305 0.42609 0.06372 1.00000
  Ni2 Ni 0.28695 0.57391 0.93628 1.00000
  Ni3 Ni 0.92754 0.85507 0.58731 1.00000
  Ni4 Ni 0.07246 0.14493 0.41269 1.00000
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