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Pm8C3O4

Alexandria ALEX

Alex-ID: agm005705120 · Space group: R-3m (#166)

Basic Information

Formula
Pm8C3O4
Alex-ID
agm005705120
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
288.25
ų
Cell a
7.2388
Å
Cell b
7.2388
Å
Cell c
7.6036
Å
α angle
61.58
°
β angle
61.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8C3O4
Pm
8.00 · 53.3%
C
3.00 · 20.0%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-1.6917
eV/atom
Corrected total energy
-110.8856
eV
Raw total energy
-108.0764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Pm3CO2 Pm2C

Computed at

2023-06-29 17:52:30.782084

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: agm005705120).

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 agm005705120
data_agm005705120
_cell_length_a     7.23876
_cell_length_b     7.23875
_cell_length_c     7.60364
_cell_angle_alpha  61.57506
_cell_angle_beta   61.57507
_cell_angle_gamma  60.00001
_cell_volume       288.25269
_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 0.24009 0.24009 0.27974 1.00000
  Pm2 Pm 0.24300 0.74405 0.26891 1.00000
  Pm3 Pm 0.74405 0.74405 0.26891 1.00000
  Pm4 Pm 0.74405 0.24300 0.26891 1.00000
  Pm5 Pm 0.75991 0.75991 0.72026 1.00000
  Pm6 Pm 0.75700 0.25595 0.73109 1.00000
  Pm7 Pm 0.25595 0.25595 0.73109 1.00000
  Pm8 Pm 0.25595 0.75700 0.73109 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.35931 0.35931 0.92205 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.64069 0.64069 0.07795 1.00000
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