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Pm3CO2

Alexandria ALEX

Alex-ID: agm005641886 · Space group: C2/c (#15)

Basic Information

Formula
Pm3CO2
Alex-ID
agm005641886
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
199.93
ų
Cell a
6.2699
Å
Cell b
6.2579
Å
Cell c
6.2579
Å
α angle
120.15
°
β angle
99.67
°
γ angle
99.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CO2
Pm
6.00 · 50.0%
C
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2529
eV/atom
Corrected total energy
-93.8187
eV
Raw total energy
-91.0096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Pm3CO2

Computed at

2023-08-07 08:53:54.161796

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: agm005641886).

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 agm005641886
data_agm005641886
_cell_length_a     6.26995
_cell_length_b     6.25795
_cell_length_c     6.25795
_cell_angle_alpha  120.15119
_cell_angle_beta   99.66819
_cell_angle_gamma  99.66818
_cell_volume       199.92831
_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 0.99931 0.17226 0.33535 1.00000
  Pm2 Pm 0.49931 0.33535 0.17226 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00069 0.82774 0.66465 1.00000
  Pm5 Pm 0.50000 0.00000 0.50000 1.00000
  Pm6 Pm 0.50069 0.66465 0.82774 1.00000
  C1 C 0.25000 0.58210 0.41790 1.00000
  C2 C 0.75000 0.41790 0.58210 1.00000
  O1 O 0.25000 0.91549 0.08451 1.00000
  O2 O 0.25000 0.25468 0.74532 1.00000
  O3 O 0.75000 0.08451 0.91549 1.00000
  O4 O 0.75000 0.74532 0.25468 1.00000
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