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Er(SnSe2)2

Alexandria ALEX

Alex-ID: agm003453073 · Space group: Cmcm (#63)

Basic Information

Formula
Er(SnSe2)2
Alex-ID
agm003453073
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
378.00
ų
Cell a
3.9586
Å
Cell b
7.1737
Å
Cell c
13.8484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(SnSe2)2
Er
2.00 · 14.3%
Sn
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.8403
eV/atom
Corrected total energy
-64.8254
eV
Raw total energy
-64.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

SnSe2 SnSe Er2Se3

Computed at

2022-02-19 15:51:36.337566

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: agm003453073).

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 agm003453073
data_agm003453073
_cell_length_a     3.95860
_cell_length_b     7.17374
_cell_length_c     13.84838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.01618
_cell_volume       378.00049
_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 0.61575 0.23150 0.75000 1.00000
  Er2 Er 0.38425 0.76850 0.25000 1.00000
  Sn1 Sn 0.13216 0.26432 0.43193 1.00000
  Sn2 Sn 0.86784 0.73568 0.93193 1.00000
  Sn3 Sn 0.13216 0.26432 0.06807 1.00000
  Sn4 Sn 0.86784 0.73568 0.56807 1.00000
  Se1 Se 0.78644 0.57288 0.12677 1.00000
  Se2 Se 0.78644 0.57288 0.37323 1.00000
  Se3 Se 0.21356 0.42712 0.87323 1.00000
  Se4 Se 0.21356 0.42712 0.62677 1.00000
  Se5 Se 0.96937 0.93874 0.75000 1.00000
  Se6 Se 0.03063 0.06126 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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