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Er5(InSe)2

Alexandria ALEX

Alex-ID: agm010051487 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er5(InSe)2
Alex-ID
agm010051487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.47
ų
Cell a
8.2818
Å
Cell b
8.2818
Å
Cell c
5.9130
Å
α angle
72.84
°
β angle
72.84
°
γ angle
39.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(InSe)2
Er
5.00 · 55.6%
In
2.00 · 22.2%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-0.8081
eV/atom
Corrected total energy
-42.6073
eV
Raw total energy
-42.6073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8674
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B2C5_9_spg12

Decomposition

Er10In6Se ErSe

Computed at

2024-06-27 11:57:31.181061

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: agm010051487).

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 agm010051487
data_agm010051487
_cell_length_a     8.28183
_cell_length_b     8.28183
_cell_length_c     5.91298
_cell_angle_alpha  72.83780
_cell_angle_beta   72.83780
_cell_angle_gamma  39.40339
_cell_volume       244.46998
_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 0.35977 0.35977 0.90914 1.00000
  Er2 Er 0.64023 0.64023 0.09086 1.00000
  Er3 Er 0.18863 0.18863 0.54917 1.00000
  Er4 Er 0.81137 0.81137 0.45083 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.41775 0.41775 0.35659 1.00000
  In2 In 0.58225 0.58225 0.64341 1.00000
  Se1 Se 0.16751 0.16751 0.07418 1.00000
  Se2 Se 0.83249 0.83249 0.92582 1.00000
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