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Pm5(SeO6)2

Alexandria ALEX

Alex-ID: agm005682160 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(SeO6)2
Alex-ID
agm005682160
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.16
ų
Cell a
6.0701
Å
Cell b
7.0462
Å
Cell c
7.5485
Å
α angle
105.59
°
β angle
90.00
°
γ angle
115.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(SeO6)2
Pm
5.00 · 26.3%
Se
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-2.8968
eV/atom
Corrected total energy
-145.2714
eV
Raw total energy
-136.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1033
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Pm2O3 Pm2Se3O10 Se

Computed at

2023-06-26 02:20:31.289864

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: agm005682160).

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 agm005682160
data_agm005682160
_cell_length_a     6.07014
_cell_length_b     7.04617
_cell_length_c     7.54847
_cell_angle_alpha  105.58536
_cell_angle_beta   90.00000
_cell_angle_gamma  115.51456
_cell_volume       278.15986
_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 0.30320 0.60641 0.64021 1.00000
  Pm2 Pm 0.30615 0.61229 0.16784 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.69385 0.38771 0.83216 1.00000
  Pm5 Pm 0.69680 0.39359 0.35979 1.00000
  Se1 Se 0.75663 0.00000 0.00000 1.00000
  Se2 Se 0.24337 0.00000 0.00000 1.00000
  O1 O 0.00079 0.00158 0.17702 1.00000
  O2 O 0.10109 0.67794 0.92109 1.00000
  O3 O 0.57686 0.67794 0.92109 1.00000
  O4 O 0.09476 0.69243 0.42412 1.00000
  O5 O 0.59766 0.69243 0.42412 1.00000
  O6 O 0.50057 0.00114 0.81094 1.00000
  O7 O 0.49943 0.99886 0.18906 1.00000
  O8 O 0.90524 0.30757 0.57588 1.00000
  O9 O 0.40234 0.30757 0.57588 1.00000
  O10 O 0.89891 0.32206 0.07891 1.00000
  O11 O 0.42314 0.32206 0.07891 1.00000
  O12 O 0.99921 0.99842 0.82298 1.00000
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