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ErAgSeO

Alexandria ALEX

Alex-ID: agm005216618 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErAgSeO
Alex-ID
agm005216618
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.52
ų
Cell a
3.9725
Å
Cell b
3.9725
Å
Cell c
11.1784
Å
α angle
79.77
°
β angle
79.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAgSeO
Er
2.00 · 25.0%
Ag
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-2.0589
eV/atom
Corrected total energy
-48.1968
eV
Raw total energy
-46.7922
eV

Electronic Structure

Indirect band gap
0.3925
eV
Direct band gap
0.3968
eV
DOS at Fermi level
0.0853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Er2SeO2 Ag2Se

Computed at

2022-07-10 16:05:53.584721

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: agm005216618).

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 agm005216618
data_agm005216618
_cell_length_a     3.97248
_cell_length_b     3.97248
_cell_length_c     11.17837
_cell_angle_alpha  79.76500
_cell_angle_beta   79.76500
_cell_angle_gamma  60.00000
_cell_volume       149.51796
_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 0.62510 0.62510 0.12469 1.00000
  Er2 Er 0.37490 0.37490 0.87531 1.00000
  Ag1 Ag 0.80813 0.80813 0.57561 1.00000
  Ag2 Ag 0.19187 0.19187 0.42439 1.00000
  Se1 Se 0.09944 0.09944 0.70169 1.00000
  Se2 Se 0.90056 0.90056 0.29831 1.00000
  O1 O 0.69219 0.69219 0.92344 1.00000
  O2 O 0.30781 0.30781 0.07656 1.00000
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