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ThNiIr2

Alexandria ALEX

Alex-ID: agm005778655 · Space group: R-3m (#166)

Basic Information

Formula
ThNiIr2
Alex-ID
agm005778655
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.57
ų
Cell a
5.3878
Å
Cell b
5.3878
Å
Cell c
8.8980
Å
α angle
72.38
°
β angle
72.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiIr2
Th
3.00 · 25.0%
Ni
3.00 · 25.0%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.6568
eV/atom
Corrected total energy
-100.6666
eV
Raw total energy
-100.6666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

Th3Ni2Ir7 ThNi3Ir2 ThIr

Computed at

2023-07-13 01:00:45.055739

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: agm005778655).

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 agm005778655
data_agm005778655
_cell_length_a     5.38779
_cell_length_b     5.38779
_cell_length_c     8.89801
_cell_angle_alpha  72.37700
_cell_angle_beta   72.37700
_cell_angle_gamma  60.00001
_cell_volume       209.57494
_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 0.86120 0.86120 0.41640 1.00000
  Th2 Th 0.13880 0.13880 0.58360 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66655 0.66655 0.00036 1.00000
  Ni2 Ni 0.33345 0.33345 0.99964 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.41794 0.41794 0.24382 1.00000
  Ir2 Ir 0.92030 0.41794 0.24382 1.00000
  Ir3 Ir 0.41794 0.92030 0.24382 1.00000
  Ir4 Ir 0.58206 0.58206 0.75618 1.00000
  Ir5 Ir 0.58206 0.07970 0.75618 1.00000
  Ir6 Ir 0.07970 0.58206 0.75618 1.00000
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