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PmAlSeO2

Alexandria ALEX

Alex-ID: agm005014413 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PmAlSeO2
Alex-ID
agm005014413
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
180.36
ų
Cell a
3.9538
Å
Cell b
6.3725
Å
Cell c
7.1904
Å
α angle
95.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAlSeO2
Pm
2.00 · 20.0%
Al
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-2.9153
eV/atom
Corrected total energy
-72.9593
eV
Raw total energy
-70.1501
eV

Electronic Structure

Indirect band gap
2.7220
eV
Direct band gap
3.0987
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1655_spg11

Decomposition

Pm2SeO2 Pm2Se3 Al2O3

Computed at

2022-07-04 20:01:54.483694

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: agm005014413).

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 agm005014413
data_agm005014413
_cell_length_a     3.95381
_cell_length_b     6.37250
_cell_length_c     7.19036
_cell_angle_alpha  95.41245
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.35827
_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 0.75000 0.23073 0.61660 1.00000
  Pm2 Pm 0.25000 0.76927 0.38340 1.00000
  Al1 Al 0.25000 0.93112 0.86082 1.00000
  Al2 Al 0.75000 0.06888 0.13918 1.00000
  Se1 Se 0.75000 0.43598 0.25105 1.00000
  Se2 Se 0.25000 0.56402 0.74895 1.00000
  O1 O 0.75000 0.00601 0.88748 1.00000
  O2 O 0.25000 0.99399 0.11252 1.00000
  O3 O 0.25000 0.04702 0.63975 1.00000
  O4 O 0.75000 0.95298 0.36025 1.00000
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