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Pm2MnIrO8

Alexandria ALEX

Alex-ID: agm004902142 · Space group: P-1 (#2)

Basic Information

Formula
Pm2MnIrO8
Alex-ID
agm004902142
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.40
ų
Cell a
5.0531
Å
Cell b
4.5984
Å
Cell c
6.9861
Å
α angle
88.44
°
β angle
87.30
°
γ angle
95.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MnIrO8
Pm
2.00 · 16.7%
Mn
1.00 · 8.3%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-2.3554
eV/atom
Corrected total energy
-95.4621
eV
Raw total energy
-88.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9873
Total magnetisation
2.9202
μB

Additional Information

Prototype ID

ABC2D8_357_spg10

Decomposition

Pm2IrO6 PmIrO4 PmMn2O5 PmO8

Computed at

2023-01-04 16:23:35.001857

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: agm004902142).

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 agm004902142
data_agm004902142
_cell_length_a     5.05307
_cell_length_b     4.59841
_cell_length_c     6.98609
_cell_angle_alpha  88.44310
_cell_angle_beta   87.29508
_cell_angle_gamma  95.19034
_cell_volume       161.40300
_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 0.49149 0.38986 0.75227 1.00000
  Pm2 Pm 0.50851 0.61014 0.24773 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10097 0.83352 0.25017 1.00000
  O2 O 0.78233 0.66032 0.95904 1.00000
  O3 O 0.70722 0.13713 0.14903 1.00000
  O4 O 0.89903 0.16648 0.74983 1.00000
  O5 O 0.21767 0.33968 0.04096 1.00000
  O6 O 0.29278 0.86287 0.85097 1.00000
  O7 O 0.70414 0.71900 0.52819 1.00000
  O8 O 0.29586 0.28100 0.47181 1.00000
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