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ErInSe3

Alexandria ALEX

Alex-ID: agm005804115 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
ErInSe3
Alex-ID
agm005804115
Elements
3
Sites
10
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
329.35
ų
Cell a
4.1708
Å
Cell b
6.8192
Å
Cell c
12.0715
Å
α angle
106.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInSe3
Er
2.00 · 20.0%
In
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.1767
eV/atom
Corrected total energy
-47.3754
eV
Raw total energy
-47.3754
eV

Electronic Structure

Indirect band gap
1.5727
eV
Direct band gap
1.5727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4980_spg40

Decomposition

In2Se3 Er2Se3

Computed at

2023-07-05 18:09:17.451439

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: agm005804115).

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 agm005804115
data_agm005804115
_cell_length_a     4.17076
_cell_length_b     6.81918
_cell_length_c     12.07146
_cell_angle_alpha  106.40655
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.34703
_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 0.05108 0.64971 1.00000
  Er2 Er 0.75000 0.40136 0.35029 1.00000
  In1 In 0.25000 0.78653 0.25145 1.00000
  In2 In 0.75000 0.53508 0.74855 1.00000
  Se1 Se 0.75000 0.91967 0.76748 1.00000
  Se2 Se 0.75000 0.56775 0.15489 1.00000
  Se3 Se 0.75000 0.23879 0.54587 1.00000
  Se4 Se 0.25000 0.41287 0.84511 1.00000
  Se5 Se 0.25000 0.15219 0.23252 1.00000
  Se6 Se 0.25000 0.69293 0.45413 1.00000
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