Navigation

HEAS Data Platform · Materials Science Database

Er4S3N2

Alexandria ALEX

Alex-ID: agm005643750 · Space group: C2/m (#12)

Basic Information

Formula
Er4S3N2
Alex-ID
agm005643750
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.60
ų
Cell a
3.7885
Å
Cell b
6.6752
Å
Cell c
7.9334
Å
α angle
83.53
°
β angle
76.19
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4S3N2
Er
4.00 · 44.4%
S
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2732
eV/atom
Corrected total energy
-66.9976
eV
Raw total energy
-65.0072
eV

Electronic Structure

Indirect band gap
1.8717
eV
Direct band gap
2.5219
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_572_spg12

Decomposition

Er4S3N2

Computed at

2023-06-27 18:31:02.581682

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: agm005643750).

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 agm005643750
data_agm005643750
_cell_length_a     3.78853
_cell_length_b     6.67521
_cell_length_c     7.93345
_cell_angle_alpha  83.52831
_cell_angle_beta   76.18609
_cell_angle_gamma  73.51431
_cell_volume       186.60071
_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 0.76094 0.12667 0.35145 1.00000
  Er2 Er 0.23906 0.87333 0.64855 1.00000
  Er3 Er 0.43673 0.27272 0.85383 1.00000
  Er4 Er 0.56327 0.72728 0.14617 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.17389 0.43608 0.21613 1.00000
  S3 S 0.82611 0.56392 0.78387 1.00000
  N1 N 0.64318 0.07565 0.63799 1.00000
  N2 N 0.35682 0.92435 0.36201 1.00000
Get direct link