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PmYSeO2

Alexandria ALEX

Alex-ID: agm046575552 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PmYSeO2
Alex-ID
agm046575552
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.21
ų
Cell a
6.5503
Å
Cell b
4.0652
Å
Cell c
7.7396
Å
α angle
90.00
°
β angle
105.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYSeO2
Pm
2.00 · 20.0%
Y
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-3.3312
eV/atom
Corrected total energy
-82.5537
eV
Raw total energy
-79.7446
eV

Electronic Structure

Indirect band gap
2.7655
eV
Direct band gap
2.8683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Y2SeO2 Pm2SeO2

Computed at

2025-04-01 07:18:47

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: agm046575552).

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 agm046575552
data_agm046575552
_cell_length_a     6.55034
_cell_length_b     4.06515
_cell_length_c     7.73964
_cell_angle_alpha  90.00000
_cell_angle_beta   105.89461
_cell_angle_gamma  90.00000
_cell_volume       198.21282
_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 0.81534 0.25000 0.08712 1.00000
  Pm2 Pm 0.18466 0.75000 0.91288 1.00000
  Y1 Y 0.82358 0.25000 0.57846 1.00000
  Y2 Y 0.17642 0.75000 0.42154 1.00000
  Se1 Se 0.45308 0.25000 0.73255 1.00000
  Se2 Se 0.54692 0.75000 0.26745 1.00000
  O1 O 0.99562 0.75000 0.12545 1.00000
  O2 O 0.00438 0.25000 0.87455 1.00000
  O3 O 0.97720 0.75000 0.61905 1.00000
  O4 O 0.02280 0.25000 0.38095 1.00000
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