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Pm4Se2O3

Alexandria ALEX

Alex-ID: agm003334064 · Space group: Cmce (#64)

Basic Information

Formula
Pm4Se2O3
Alex-ID
agm003334064
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
340.65
ų
Cell a
6.6455
Å
Cell b
6.9059
Å
Cell c
8.1324
Å
α angle
90.00
°
β angle
114.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Se2O3
Pm
8.00 · 44.4%
Se
4.00 · 22.2%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
-2.6521
eV/atom
Corrected total energy
-129.4535
eV
Raw total energy
-125.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.2646
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

PmSe Pm2SeO2 Pm

Computed at

2022-01-29 23:51:01.185285

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: agm003334064).

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 agm003334064
data_agm003334064
_cell_length_a     6.64554
_cell_length_b     6.90586
_cell_length_c     8.13243
_cell_angle_alpha  90.00000
_cell_angle_beta   114.11584
_cell_angle_gamma  90.00000
_cell_volume       340.64905
_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 0.70507 0.75000 0.91013 1.00000
  Pm2 Pm 0.79493 0.25000 0.08987 1.00000
  Pm3 Pm 0.29493 0.25000 0.08987 1.00000
  Pm4 Pm 0.20507 0.75000 0.91013 1.00000
  Pm5 Pm 0.21142 0.94577 0.42283 1.00000
  Pm6 Pm 0.78858 0.05423 0.57717 1.00000
  Pm7 Pm 0.28858 0.44577 0.57717 1.00000
  Pm8 Pm 0.71142 0.55423 0.42283 1.00000
  Se1 Se 0.10547 0.58856 0.21094 1.00000
  Se2 Se 0.89453 0.41144 0.78906 1.00000
  Se3 Se 0.39453 0.08856 0.78906 1.00000
  Se4 Se 0.60547 0.91144 0.21094 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.53871 0.75000 0.57742 1.00000
  O4 O 0.96129 0.25000 0.42258 1.00000
  O5 O 0.46129 0.25000 0.42258 1.00000
  O6 O 0.03871 0.75000 0.57742 1.00000
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