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Pm6MnO12

Alexandria ALEX

Alex-ID: agm006090933 · Space group: R-3 (#148)

Basic Information

Formula
Pm6MnO12
Alex-ID
agm006090933
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
281.04
ų
Cell a
6.6377
Å
Cell b
6.6377
Å
Cell c
6.6377
Å
α angle
98.75
°
β angle
98.75
°
γ angle
98.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6MnO12
Pm
6.00 · 31.6%
Mn
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-3.2943
eV/atom
Corrected total energy
-159.7630
eV
Raw total energy
-149.6546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6622
Total magnetisation
5.1700
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Pm5Mn2O12 Pm2O3 PmO2

Computed at

2023-08-26 04:03:08.377795

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: agm006090933).

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 agm006090933
data_agm006090933
_cell_length_a     6.63769
_cell_length_b     6.63769
_cell_length_c     6.63769
_cell_angle_alpha  98.75191
_cell_angle_beta   98.75191
_cell_angle_gamma  98.75191
_cell_volume       281.04122
_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 0.13784 0.28942 0.60983 1.00000
  Pm2 Pm 0.71058 0.39017 0.86216 1.00000
  Pm3 Pm 0.39017 0.86216 0.71058 1.00000
  Pm4 Pm 0.86216 0.71058 0.39017 1.00000
  Pm5 Pm 0.28942 0.60983 0.13784 1.00000
  Pm6 Pm 0.60983 0.13784 0.28942 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.44617 0.17721 0.58974 1.00000
  O2 O 0.17721 0.58974 0.44617 1.00000
  O3 O 0.58974 0.44617 0.17721 1.00000
  O4 O 0.55383 0.82279 0.41026 1.00000
  O5 O 0.82279 0.41026 0.55383 1.00000
  O6 O 0.41026 0.55383 0.82279 1.00000
  O7 O 0.04010 0.93750 0.70660 1.00000
  O8 O 0.29340 0.95990 0.06250 1.00000
  O9 O 0.06250 0.29340 0.95990 1.00000
  O10 O 0.95990 0.06250 0.29340 1.00000
  O11 O 0.70660 0.04010 0.93750 1.00000
  O12 O 0.93750 0.70660 0.04010 1.00000
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