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Th3ZnNi5

Alexandria ALEX

Alex-ID: agm072242012 · Space group: P1 (#1)

Basic Information

Formula
Th3ZnNi5
Alex-ID
agm072242012
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.33
ų
Cell a
5.2614
Å
Cell b
5.3332
Å
Cell c
6.6922
Å
α angle
108.86
°
β angle
108.24
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ZnNi5
Th
3.00 · 33.3%
Zn
1.00 · 11.1%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.3457
eV/atom
Corrected total energy
-55.5764
eV
Raw total energy
-55.5764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
6.4029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1099_spg8

Decomposition

ThZnNi ThZnNi2 Th3Ni5

Computed at

2024-09-24 16:48:24.080168

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: agm072242012).

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 agm072242012
data_agm072242012
_cell_length_a     5.26144
_cell_length_b     5.33315
_cell_length_c     6.69217
_cell_angle_alpha  108.85833
_cell_angle_beta   108.24250
_cell_angle_gamma  92.92685
_cell_volume       166.33231
_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 0.94277 0.58245 0.42795 1.00000
  Th2 Th 0.51064 0.08913 0.48704 1.00000
  Th3 Th 0.49804 0.70114 0.89683 1.00000
  Zn1 Zn 0.04964 0.09465 0.97457 1.00000
  Ni1 Ni 0.00227 0.57435 0.97326 1.00000
  Ni2 Ni 0.11165 0.20192 0.67051 1.00000
  Ni3 Ni 0.92656 0.00645 0.26413 1.00000
  Ni4 Ni 0.39880 0.51904 0.30736 1.00000
  Ni5 Ni 0.55966 0.23084 0.99835 1.00000
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