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HEAS Data Platform · Materials Science Database

Pm4IrO

Alexandria ALEX

Alex-ID: agm003733666 · Space group: C2/c (#15)

Basic Information

Formula
Pm4IrO
Alex-ID
agm003733666
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.44
ų
Cell a
6.6871
Å
Cell b
7.2215
Å
Cell c
7.4529
Å
α angle
105.76
°
β angle
116.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4IrO
Pm
8.00 · 66.7%
Ir
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-1.1330
eV/atom
Corrected total energy
-79.2397
eV
Raw total energy
-77.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_58_spg15

Decomposition

Pm3Ir Pm2O3 Pm

Computed at

2022-04-18 20:16:08.351371

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: agm003733666).

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 agm003733666
data_agm003733666
_cell_length_a     6.68709
_cell_length_b     7.22147
_cell_length_c     7.45290
_cell_angle_alpha  105.76143
_cell_angle_beta   116.65539
_cell_angle_gamma  90.00000
_cell_volume       306.43854
_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 0.21639 0.12491 0.29820 1.00000
  Pm2 Pm 0.08181 0.62491 0.29820 1.00000
  Pm3 Pm 0.68326 0.96620 0.20172 1.00000
  Pm4 Pm 0.51847 0.46620 0.20172 1.00000
  Pm5 Pm 0.31674 0.03380 0.79828 1.00000
  Pm6 Pm 0.48153 0.53380 0.79828 1.00000
  Pm7 Pm 0.78361 0.87509 0.70180 1.00000
  Pm8 Pm 0.91819 0.37509 0.70180 1.00000
  Ir1 Ir 0.20478 0.75000 1.00000 1.00000
  Ir2 Ir 0.79522 0.25000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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