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Th3ZnIr8

Alexandria ALEX

Alex-ID: agm005986471 · Space group: R3m (#160)

Basic Information

Formula
Th3ZnIr8
Alex-ID
agm005986471
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
223.90
ų
Cell a
5.4144
Å
Cell b
5.4144
Å
Cell c
9.3567
Å
α angle
73.18
°
β angle
73.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ZnIr8
Th
3.00 · 25.0%
Zn
1.00 · 8.3%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.6472
eV/atom
Corrected total energy
-102.1998
eV
Raw total energy
-102.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
9.4113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Th3Zn2Ir7 ThIr3

Computed at

2023-09-13 03:33:12

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: agm005986471).

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 agm005986471
data_agm005986471
_cell_length_a     5.41438
_cell_length_b     5.41438
_cell_length_c     9.35671
_cell_angle_alpha  73.18208
_cell_angle_beta   73.18208
_cell_angle_gamma  60.00000
_cell_volume       223.89864
_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 0.62245 0.62245 0.13266 1.00000
  Th2 Th 0.01019 0.01019 0.96944 1.00000
  Th3 Th 0.49254 0.49254 0.52239 1.00000
  Zn1 Zn 0.13710 0.13710 0.58869 1.00000
  Ir1 Ir 0.56250 0.05888 0.81611 1.00000
  Ir2 Ir 0.06086 0.56079 0.31748 1.00000
  Ir3 Ir 0.56250 0.56250 0.81611 1.00000
  Ir4 Ir 0.06086 0.06086 0.31748 1.00000
  Ir5 Ir 0.81044 0.81044 0.56868 1.00000
  Ir6 Ir 0.31089 0.31089 0.06733 1.00000
  Ir7 Ir 0.05888 0.56250 0.81611 1.00000
  Ir8 Ir 0.56079 0.06086 0.31748 1.00000
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