Navigation

HEAS Data Platform · Materials Science Database

ErInSeO2

Alexandria ALEX

Alex-ID: agm005010015 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErInSeO2
Alex-ID
agm005010015
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.16
ų
Cell a
4.0900
Å
Cell b
6.6997
Å
Cell c
7.4758
Å
α angle
115.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInSeO2
Er
2.00 · 20.0%
In
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-2.3980
eV/atom
Corrected total energy
-65.4592
eV
Raw total energy
-62.6500
eV

Electronic Structure

Indirect band gap
1.4732
eV
Direct band gap
1.4732
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

In2Se3 In2O3 Er2O3

Computed at

2022-07-04 22:16:56.397273

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: agm005010015).

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 agm005010015
data_agm005010015
_cell_length_a     4.09004
_cell_length_b     6.69971
_cell_length_c     7.47576
_cell_angle_alpha  115.32491
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.16429
_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 0.25000 0.67273 0.93870 1.00000
  Er2 Er 0.75000 0.32727 0.06130 1.00000
  In1 In 0.25000 0.67142 0.44750 1.00000
  In2 In 0.75000 0.32858 0.55250 1.00000
  Se1 Se 0.25000 0.02179 0.77542 1.00000
  Se2 Se 0.75000 0.97821 0.22458 1.00000
  O1 O 0.75000 0.54062 0.38926 1.00000
  O2 O 0.25000 0.45938 0.61074 1.00000
  O3 O 0.75000 0.51152 0.87422 1.00000
  O4 O 0.25000 0.48848 0.12578 1.00000
Get direct link