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LaThIrCl

Alexandria ALEX

Alex-ID: agm005200927 · Space group: R3m (#160)

Basic Information

Formula
LaThIrCl
Alex-ID
agm005200927
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.00
ų
Cell a
4.1840
Å
Cell b
4.1823
Å
Cell c
8.1514
Å
α angle
89.94
°
β angle
104.87
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaThIrCl
La
1.00 · 25.0%
Th
1.00 · 25.0%
Ir
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-1.3635
eV/atom
Corrected total energy
-27.9188
eV
Raw total energy
-27.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

Th7Ir3 ThIr La3IrCl3

Computed at

2022-07-10 10:51:36.813436

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: agm005200927).

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 agm005200927
data_agm005200927
_cell_length_a     4.18395
_cell_length_b     4.18227
_cell_length_c     8.15137
_cell_angle_alpha  89.94480
_cell_angle_beta   104.86890
_cell_angle_gamma  120.00044
_cell_volume       118.00001
_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
  La1 La 0.50440 0.15043 0.66974 1.00000
  Th1 Th 0.09824 0.94667 0.06118 1.00000
  Ir1 Ir 0.31135 0.55358 0.88043 1.00000
  Cl1 Cl 0.96391 0.38012 0.35832 1.00000
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