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Er4Se3N2

Alexandria ALEX

Alex-ID: agm003342001 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er4Se3N2
Alex-ID
agm003342001
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.84
ų
Cell a
3.5144
Å
Cell b
6.7092
Å
Cell c
8.3005
Å
α angle
101.45
°
β angle
90.00
°
γ angle
105.18
°

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
0.1388
eV/atom
Formation energy
-1.7843
eV/atom
Corrected total energy
-60.6871
eV
Raw total energy
-60.6871
eV

Electronic Structure

Indirect band gap
0.0740
eV
Direct band gap
0.2013
eV
DOS at Fermi level
0.7505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_353_spg12

Decomposition

Er4Se3N2

Computed at

2022-01-29 23:28:29.862339

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: agm003342001).

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 agm003342001
data_agm003342001
_cell_length_a     3.51442
_cell_length_b     6.70923
_cell_length_c     8.30046
_cell_angle_alpha  101.45361
_cell_angle_beta   90.00000
_cell_angle_gamma  105.18340
_cell_volume       184.84367
_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 0.67425 0.34850 0.10371 1.00000
  Er2 Er 0.08848 0.17696 0.68968 1.00000
  Er3 Er 0.91152 0.82304 0.31032 1.00000
  Er4 Er 0.32575 0.65150 0.89629 1.00000
  Se1 Se 0.39917 0.79834 0.59076 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.60083 0.20166 0.40924 1.00000
  N1 N 0.29858 0.59716 0.16287 1.00000
  N2 N 0.70142 0.40284 0.83713 1.00000
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