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Th3Zr5Ni

Alexandria ALEX

Alex-ID: agm072489712 · Space group: P1 (#1)

Basic Information

Formula
Th3Zr5Ni
Alex-ID
agm072489712
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.93
ų
Cell a
6.3032
Å
Cell b
6.1980
Å
Cell c
5.8500
Å
α angle
93.69
°
β angle
95.18
°
γ angle
97.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Zr5Ni
Th
3.00 · 33.3%
Zr
5.00 · 55.6%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-70.6604
eV
Raw total energy
-70.6604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
11.6256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Zr2Ni Th Zr

Computed at

2024-09-24 17:24:47.520240

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: agm072489712).

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 agm072489712
data_agm072489712
_cell_length_a     6.30319
_cell_length_b     6.19802
_cell_length_c     5.84997
_cell_angle_alpha  93.69422
_cell_angle_beta   95.18310
_cell_angle_gamma  97.61307
_cell_volume       224.92504
_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 0.37195 0.24002 0.78845 1.00000
  Th2 Th 0.88518 0.41055 0.69938 1.00000
  Th3 Th 0.78828 0.91787 0.87793 1.00000
  Zr1 Zr 0.27524 0.74030 0.96023 1.00000
  Zr2 Zr 0.66100 0.52597 0.23615 1.00000
  Zr3 Zr 0.05876 0.87067 0.42349 1.00000
  Zr4 Zr 0.14880 0.34291 0.24860 1.00000
  Zr5 Zr 0.56410 0.02109 0.34378 1.00000
  Ni1 Ni 0.38231 0.66833 0.52910 1.00000
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