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PrErSeO2

Alexandria ALEX

Alex-ID: agm005010055 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrErSeO2
Alex-ID
agm005010055
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.31
ų
Cell a
4.0988
Å
Cell b
6.6528
Å
Cell c
7.7537
Å
α angle
108.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErSeO2
Pr
2.00 · 20.0%
Er
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-3.3211
eV/atom
Corrected total energy
-78.7190
eV
Raw total energy
-75.9098
eV

Electronic Structure

Indirect band gap
2.4383
eV
Direct band gap
2.8132
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

Er2SeO2 Pr2SeO2

Computed at

2022-07-04 22:16:13.164497

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: agm005010055).

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 agm005010055
data_agm005010055
_cell_length_a     4.09881
_cell_length_b     6.65281
_cell_length_c     7.75369
_cell_angle_alpha  108.66785
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.30878
_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
  Pr1 Pr 0.25000 0.69190 0.92960 1.00000
  Pr2 Pr 0.75000 0.30810 0.07040 1.00000
  Er1 Er 0.25000 0.66858 0.42168 1.00000
  Er2 Er 0.75000 0.33142 0.57832 1.00000
  Se1 Se 0.25000 0.04536 0.75063 1.00000
  Se2 Se 0.75000 0.95464 0.24937 1.00000
  O1 O 0.75000 0.51934 0.39056 1.00000
  O2 O 0.25000 0.48066 0.60944 1.00000
  O3 O 0.75000 0.51453 0.86859 1.00000
  O4 O 0.25000 0.48547 0.13141 1.00000
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