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Pm(CO3)2

Alexandria ALEX

Alex-ID: agm005653720 · Space group: C2/c (#15)

Basic Information

Formula
Pm(CO3)2
Alex-ID
agm005653720
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
219.07
ų
Cell a
6.8449
Å
Cell b
6.4334
Å
Cell c
6.4334
Å
α angle
72.82
°
β angle
61.80
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(CO3)2
Pm
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3334
eV/atom
Corrected total energy
-147.8963
eV
Raw total energy
-139.4688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
6.2556
Total magnetisation
2.0364
μB

Additional Information

Prototype ID

AB2C6_773_spg15

Decomposition

Pm(CO3)2

Computed at

2023-07-06 14:32:04.071929

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: agm005653720).

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 agm005653720
data_agm005653720
_cell_length_a     6.84486
_cell_length_b     6.43335
_cell_length_c     6.43335
_cell_angle_alpha  72.81746
_cell_angle_beta   61.79726
_cell_angle_gamma  61.79726
_cell_volume       219.07357
_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 0.25000 0.18741 0.81259 1.00000
  Pm2 Pm 0.75000 0.81259 0.18741 1.00000
  C1 C 0.36372 0.66948 0.78014 1.00000
  C2 C 0.13628 0.21986 0.33052 1.00000
  C3 C 0.63628 0.33052 0.21986 1.00000
  C4 C 0.86372 0.78014 0.66948 1.00000
  O1 O 0.48521 0.77881 0.60253 1.00000
  O2 O 0.01479 0.39747 0.22119 1.00000
  O3 O 0.51479 0.22119 0.39747 1.00000
  O4 O 0.98521 0.60253 0.77881 1.00000
  O5 O 0.92797 0.79371 0.44710 1.00000
  O6 O 0.57203 0.55290 0.20629 1.00000
  O7 O 0.07203 0.20629 0.55290 1.00000
  O8 O 0.42797 0.44710 0.79371 1.00000
  O9 O 0.17921 0.79677 0.94663 1.00000
  O10 O 0.32079 0.05337 0.20323 1.00000
  O11 O 0.82079 0.20323 0.05337 1.00000
  O12 O 0.67921 0.94663 0.79677 1.00000
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