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Er3SnSe2

Alexandria ALEX

Alex-ID: agm017222094 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Er3SnSe2
Alex-ID
agm017222094
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
611.65
ų
Cell a
5.8961
Å
Cell b
8.3389
Å
Cell c
12.4404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3SnSe2
Er
12.00 · 50.0%
Sn
4.00 · 16.7%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.3860
eV/atom
Corrected total energy
-131.9556
eV
Raw total energy
-131.9556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
6.5046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

Er11Sn10 Er5Se6 Er10Sn6Se

Computed at

2025-04-15 09:36:34

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: agm017222094).

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 agm017222094
data_agm017222094
_cell_length_a     5.89608
_cell_length_b     8.33885
_cell_length_c     12.44037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       611.65008
_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 0.63314 0.58665 1.00000
  Er2 Er 0.25000 0.13314 0.91335 1.00000
  Er3 Er 0.25000 0.61718 0.91585 1.00000
  Er4 Er 0.25000 0.11718 0.58415 1.00000
  Er5 Er 0.25000 0.62584 0.25076 1.00000
  Er6 Er 0.25000 0.12584 0.24924 1.00000
  Er7 Er 0.75000 0.87416 0.75076 1.00000
  Er8 Er 0.75000 0.37416 0.74924 1.00000
  Er9 Er 0.75000 0.88282 0.41585 1.00000
  Er10 Er 0.75000 0.38282 0.08415 1.00000
  Er11 Er 0.75000 0.86686 0.08665 1.00000
  Er12 Er 0.75000 0.36686 0.41335 1.00000
  Sn1 Sn 0.25000 0.87331 0.08019 1.00000
  Sn2 Sn 0.25000 0.37331 0.41981 1.00000
  Sn3 Sn 0.75000 0.62669 0.58019 1.00000
  Sn4 Sn 0.75000 0.12669 0.91981 1.00000
  Se1 Se 0.25000 0.87551 0.75293 1.00000
  Se2 Se 0.25000 0.37551 0.74707 1.00000
  Se3 Se 0.25000 0.87859 0.41571 1.00000
  Se4 Se 0.25000 0.37859 0.08429 1.00000
  Se5 Se 0.75000 0.62141 0.91571 1.00000
  Se6 Se 0.75000 0.12141 0.58429 1.00000
  Se7 Se 0.75000 0.62449 0.25293 1.00000
  Se8 Se 0.75000 0.12449 0.24707 1.00000
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