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Er2SeO2

Alexandria ALEX

Alex-ID: agm083663616 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er2SeO2
Alex-ID
agm083663616
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.66
ų
Cell a
3.8043
Å
Cell b
4.1620
Å
Cell c
12.6104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2SeO2
Er
4.00 · 40.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-3.3817
eV/atom
Corrected total energy
-78.8824
eV
Raw total energy
-76.0733
eV

Electronic Structure

Indirect band gap
2.7498
eV
Direct band gap
3.0910
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_360_spg139

Decomposition

Er2SeO2

Computed at

2025-02-25 11:47:01

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: agm083663616).

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 agm083663616
data_agm083663616
_cell_length_a     3.80426
_cell_length_b     4.16201
_cell_length_c     12.61041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.66485
_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
  Er1 Er 0.00000 0.50036 0.33112 1.00000
  Er2 Er 0.00000 0.49964 0.66888 1.00000
  Er3 Er 0.50000 0.99964 0.83112 1.00000
  Er4 Er 0.50000 0.00036 0.16888 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.50042 0.23230 1.00000
  O2 O 0.50000 0.49958 0.76770 1.00000
  O3 O 0.00000 0.99958 0.73230 1.00000
  O4 O 0.00000 0.00042 0.26770 1.00000
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