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Pm5Mn2O12

Alexandria ALEX

Alex-ID: agm005682595 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm5Mn2O12
Alex-ID
agm005682595
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.57
ų
Cell a
5.8970
Å
Cell b
6.9884
Å
Cell c
7.4928
Å
α angle
105.47
°
β angle
90.00
°
γ angle
114.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Mn2O12
Pm
5.00 · 26.3%
Mn
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1696
eV/atom
Corrected total energy
-161.8130
eV
Raw total energy
-150.0238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.4745
Total magnetisation
4.9346
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Pm5Mn2O12

Computed at

2023-06-26 02:04:47.639339

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: agm005682595).

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 agm005682595
data_agm005682595
_cell_length_a     5.89705
_cell_length_b     6.98839
_cell_length_c     7.49285
_cell_angle_alpha  105.47032
_cell_angle_beta   90.00000
_cell_angle_gamma  114.95570
_cell_volume       267.56639
_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 0.30708 0.61417 0.64460 1.00000
  Pm2 Pm 0.30649 0.61299 0.16303 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.69351 0.38701 0.83697 1.00000
  Pm5 Pm 0.69292 0.38583 0.35540 1.00000
  Mn1 Mn 0.75460 1.00000 1.00000 1.00000
  Mn2 Mn 0.24540 0.00000 0.00000 1.00000
  O1 O 0.00053 0.00106 0.17270 1.00000
  O2 O 0.10064 0.68397 0.92163 1.00000
  O3 O 0.58333 0.68397 0.92163 1.00000
  O4 O 0.09576 0.69289 0.42307 1.00000
  O5 O 0.59713 0.69289 0.42307 1.00000
  O6 O 0.50049 0.00097 0.82766 1.00000
  O7 O 0.49951 0.99903 0.17234 1.00000
  O8 O 0.90424 0.30711 0.57693 1.00000
  O9 O 0.40287 0.30711 0.57693 1.00000
  O10 O 0.89936 0.31603 0.07837 1.00000
  O11 O 0.41667 0.31603 0.07837 1.00000
  O12 O 0.99947 0.99894 0.82730 1.00000
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