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Er4AsS3

Alexandria ALEX

Alex-ID: agm063229239 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Er4AsS3
Alex-ID
agm063229239
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
341.07
ų
Cell a
6.8013
Å
Cell b
7.8226
Å
Cell c
6.7877
Å
α angle
90.00
°
β angle
109.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4AsS3
Er
8.00 · 50.0%
As
2.00 · 12.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.1142
eV/atom
Corrected total energy
-104.3934
eV
Raw total energy
-100.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Er4AsS3

Computed at

2025-01-07 02:13:20

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: agm063229239).

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 agm063229239
data_agm063229239
_cell_length_a     6.80127
_cell_length_b     7.82260
_cell_length_c     6.78772
_cell_angle_alpha  90.00000
_cell_angle_beta   109.18619
_cell_angle_gamma  90.00000
_cell_volume       341.07264
_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 0.99871 0.37697 0.74696 1.00000
  Er2 Er 0.49945 0.12695 0.74631 1.00000
  Er3 Er 0.49871 0.62303 0.74696 1.00000
  Er4 Er 0.99945 0.87305 0.74631 1.00000
  Er5 Er 0.00055 0.12695 0.25369 1.00000
  Er6 Er 0.50129 0.37697 0.25304 1.00000
  Er7 Er 0.50055 0.87305 0.25369 1.00000
  Er8 Er 0.00129 0.62303 0.25304 1.00000
  As1 As 0.25000 0.12605 0.00000 1.00000
  As2 As 0.75000 0.87395 0.00000 1.00000
  S1 S 0.25000 0.62384 0.00000 1.00000
  S2 S 0.75000 0.37616 0.00000 1.00000
  S3 S 0.25000 0.37594 0.50000 1.00000
  S4 S 0.25000 0.87390 0.50000 1.00000
  S5 S 0.75000 0.62406 0.50000 1.00000
  S6 S 0.75000 0.12610 0.50000 1.00000
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