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PmIrO6

Alexandria ALEX

Alex-ID: agm005817366 · Space group: P-1 (#2)

Basic Information

Formula
PmIrO6
Alex-ID
agm005817366
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.63
ų
Cell a
5.7803
Å
Cell b
3.9366
Å
Cell c
5.3195
Å
α angle
90.53
°
β angle
99.74
°
γ angle
123.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmIrO6
Pm
1.00 · 12.5%
Ir
1.00 · 12.5%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-1.7812
eV/atom
Corrected total energy
-57.6105
eV
Raw total energy
-53.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1266
eV
DOS at Fermi level
2.2720
Total magnetisation
1.8786
μB

Additional Information

Prototype ID

ABC6_27_spg2

Decomposition

PmIrO4 IrO3 PmO8

Computed at

2023-07-25 01:13:22.067285

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: agm005817366).

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 agm005817366
data_agm005817366
_cell_length_a     5.78030
_cell_length_b     3.93662
_cell_length_c     5.31949
_cell_angle_alpha  90.52875
_cell_angle_beta   99.74248
_cell_angle_gamma  123.55672
_cell_volume       98.63467
_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 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.34044 0.37024 0.25249 1.00000
  O2 O 0.95274 0.61234 0.26570 1.00000
  O3 O 0.20643 0.82401 0.82871 1.00000
  O4 O 0.04726 0.38766 0.73430 1.00000
  O5 O 0.65956 0.62976 0.74751 1.00000
  O6 O 0.79357 0.17599 0.17129 1.00000
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