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ThZrNi2

Alexandria ALEX

Alex-ID: agm005771889 · Space group: P2_1/m (#11)

Basic Information

Formula
ThZrNi2
Alex-ID
agm005771889
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
160.12
ų
Cell a
4.4556
Å
Cell b
5.2551
Å
Cell c
7.0409
Å
α angle
103.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrNi2
Th
2.00 · 25.0%
Zr
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.3449
eV/atom
Corrected total energy
-57.8357
eV
Raw total energy
-57.8357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.5464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1000_spg11

Decomposition

ZrNi ThNi

Computed at

2023-07-13 01:04:34.808886

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: agm005771889).

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 agm005771889
data_agm005771889
_cell_length_a     4.45556
_cell_length_b     5.25512
_cell_length_c     7.04086
_cell_angle_alpha  103.77653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.11542
_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 0.25000 0.28329 0.14462 1.00000
  Th2 Th 0.75000 0.71671 0.85538 1.00000
  Zr1 Zr 0.75000 0.82055 0.37416 1.00000
  Zr2 Zr 0.25000 0.17945 0.62584 1.00000
  Ni1 Ni 0.25000 0.79078 0.16698 1.00000
  Ni2 Ni 0.75000 0.20922 0.83302 1.00000
  Ni3 Ni 0.75000 0.35454 0.48158 1.00000
  Ni4 Ni 0.25000 0.64546 0.51842 1.00000
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