Navigation

HEAS Data Platform · Materials Science Database

Th2Zn3Ni12Ir

Alexandria ALEX

Alex-ID: agm004501779 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th2Zn3Ni12Ir
Alex-ID
agm004501779
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.39
ų
Cell a
9.3067
Å
Cell b
9.3067
Å
Cell c
9.3067
Å
α angle
37.93
°
β angle
37.93
°
γ angle
37.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn3Ni12Ir
Th
2.00 · 11.1%
Zn
3.00 · 16.7%
Ni
12.00 · 66.7%
Ir
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4203
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-96.0131
eV
Raw total energy
-96.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8834
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

ThNi3Ir2 ThNi5 ZnNi

Computed at

2022-06-20 14:15:22.790681

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: agm004501779).

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 agm004501779
data_agm004501779
_cell_length_a     9.30669
_cell_length_b     9.30669
_cell_length_c     9.30669
_cell_angle_alpha  37.93084
_cell_angle_beta   37.93084
_cell_angle_gamma  37.93084
_cell_volume       273.38513
_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 0.63952 0.63952 0.63952 1.00000
  Th2 Th 0.36048 0.36048 0.36048 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.41678 0.41678 0.80434 1.00000
  Ni2 Ni 0.87884 0.87884 0.42968 1.00000
  Ni3 Ni 0.42968 0.87884 0.87884 1.00000
  Ni4 Ni 0.80434 0.41678 0.41678 1.00000
  Ni5 Ni 0.87884 0.42968 0.87884 1.00000
  Ni6 Ni 0.41678 0.80434 0.41678 1.00000
  Ni7 Ni 0.58322 0.58322 0.19566 1.00000
  Ni8 Ni 0.12116 0.12116 0.57032 1.00000
  Ni9 Ni 0.57032 0.12116 0.12116 1.00000
  Ni10 Ni 0.19566 0.58322 0.58322 1.00000
  Ni11 Ni 0.12116 0.57032 0.12116 1.00000
  Ni12 Ni 0.58322 0.19566 0.58322 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link