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Pm2AlCoO6

Alexandria ALEX

Alex-ID: agm004936069 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pm2AlCoO6
Alex-ID
agm004936069
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
217.36
ų
Cell a
5.3498
Å
Cell b
5.3723
Å
Cell c
7.5627
Å
α angle
90.00
°
β angle
89.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AlCoO6
Pm
4.00 · 20.0%
Al
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-3.1343
eV/atom
Corrected total energy
-162.9256
eV
Raw total energy
-150.7501
eV

Electronic Structure

Indirect band gap
2.0448
eV
Direct band gap
2.0569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Pm3CoO6 PmO2 Co3O4 PmAlO3

Computed at

2022-07-29 05:42:42.150372

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: agm004936069).

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 agm004936069
data_agm004936069
_cell_length_a     5.34980
_cell_length_b     5.37232
_cell_length_c     7.56269
_cell_angle_alpha  90.00000
_cell_angle_beta   89.90994
_cell_angle_gamma  90.00000
_cell_volume       217.35777
_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 0.00871 0.96217 0.25046 1.00000
  Pm2 Pm 0.50871 0.53783 0.75046 1.00000
  Pm3 Pm 0.99129 0.03783 0.74954 1.00000
  Pm4 Pm 0.49129 0.46217 0.24954 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 0.28015 0.71582 0.03894 1.00000
  O2 O 0.78015 0.78418 0.53894 1.00000
  O3 O 0.71985 0.28418 0.96106 1.00000
  O4 O 0.21985 0.21582 0.46106 1.00000
  O5 O 0.28413 0.71970 0.46043 1.00000
  O6 O 0.78413 0.78030 0.96043 1.00000
  O7 O 0.71587 0.28030 0.53957 1.00000
  O8 O 0.21587 0.21970 0.03957 1.00000
  O9 O 0.92718 0.51200 0.24786 1.00000
  O10 O 0.42718 0.98800 0.74786 1.00000
  O11 O 0.07282 0.48800 0.75214 1.00000
  O12 O 0.57282 0.01200 0.25214 1.00000
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