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Er4Se3N2

Alexandria ALEX

Alex-ID: agm005652372 · Space group: C2/m (#12)

Basic Information

Formula
Er4Se3N2
Alex-ID
agm005652372
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.61
ų
Cell a
3.8898
Å
Cell b
6.8892
Å
Cell c
8.1194
Å
α angle
85.05
°
β angle
76.14
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Se3N2
Er
4.00 · 44.4%
Se
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9231
eV/atom
Corrected total energy
-61.9364
eV
Raw total energy
-61.9364
eV

Electronic Structure

Indirect band gap
1.4600
eV
Direct band gap
1.5129
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_572_spg12

Decomposition

Er4Se3N2

Computed at

2023-06-27 18:38:19.539869

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: agm005652372).

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 agm005652372
data_agm005652372
_cell_length_a     3.88980
_cell_length_b     6.88924
_cell_length_c     8.11937
_cell_angle_alpha  85.04705
_cell_angle_beta   76.14072
_cell_angle_gamma  73.60191
_cell_volume       202.61267
_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 0.75928 0.12222 0.35921 1.00000
  Er2 Er 0.24072 0.87778 0.64079 1.00000
  Er3 Er 0.44257 0.26802 0.84685 1.00000
  Er4 Er 0.55743 0.73199 0.15315 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.16861 0.43708 0.22570 1.00000
  Se3 Se 0.83139 0.56292 0.77430 1.00000
  N1 N 0.64724 0.06873 0.63679 1.00000
  N2 N 0.35276 0.93127 0.36321 1.00000
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