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PmIrCl6

Alexandria ALEX

Alex-ID: agm003767751 · Space group: R-3 (#148)

Basic Information

Formula
PmIrCl6
Alex-ID
agm003767751
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
205.71
ų
Cell a
6.3812
Å
Cell b
6.3815
Å
Cell c
6.8992
Å
α angle
62.45
°
β angle
62.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmIrCl6
Pm
1.00 · 12.5%
Ir
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-1.7111
eV/atom
Corrected total energy
-34.8237
eV
Raw total energy
-34.8237
eV

Electronic Structure

Indirect band gap
1.4204
eV
Direct band gap
1.4944
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

IrCl3 PmCl3

Computed at

2022-04-19 23:56:35.674122

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: agm003767751).

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 agm003767751
data_agm003767751
_cell_length_a     6.38121
_cell_length_b     6.38145
_cell_length_c     6.89916
_cell_angle_alpha  62.45285
_cell_angle_beta   62.45429
_cell_angle_gamma  60.00017
_cell_volume       205.70819
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.06703 0.38683 0.76661 1.00000
  Cl2 Cl 0.77938 0.06705 0.76673 1.00000
  Cl3 Cl 0.61318 0.22058 0.23330 1.00000
  Cl4 Cl 0.22062 0.93295 0.23327 1.00000
  Cl5 Cl 0.93297 0.61317 0.23339 1.00000
  Cl6 Cl 0.38682 0.77942 0.76670 1.00000
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