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Pm2OsO8

Alexandria ALEX

Alex-ID: agm003526697 · Space group: C2/m (#12)

Basic Information

Formula
Pm2OsO8
Alex-ID
agm003526697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.60
ų
Cell a
3.7148
Å
Cell b
4.8501
Å
Cell c
8.1730
Å
α angle
107.24
°
β angle
103.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2OsO8
Pm
2.00 · 18.2%
Os
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.4391
eV/atom
Formation energy
-2.0806
eV/atom
Corrected total energy
-83.2837
eV
Raw total energy
-77.6654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
5.2088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_786_spg12

Decomposition

OsO4 PmO2

Computed at

2022-03-16 22:52:14.069510

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: agm003526697).

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 agm003526697
data_agm003526697
_cell_length_a     3.71480
_cell_length_b     4.85007
_cell_length_c     8.17304
_cell_angle_alpha  107.23699
_cell_angle_beta   103.13578
_cell_angle_gamma  90.00000
_cell_volume       136.60100
_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 0.82209 0.32813 0.64418 1.00000
  Pm2 Pm 0.17791 0.67187 0.35582 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  O1 O 0.42557 0.59036 0.85114 1.00000
  O2 O 0.60118 0.90760 0.20236 1.00000
  O3 O 0.76717 0.75544 0.53434 1.00000
  O4 O 0.03611 0.22527 0.07222 1.00000
  O5 O 0.23283 0.24456 0.46566 1.00000
  O6 O 0.39882 0.09240 0.79764 1.00000
  O7 O 0.57443 0.40964 0.14886 1.00000
  O8 O 0.96389 0.77473 0.92778 1.00000
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