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Er4As3S

Alexandria ALEX

Alex-ID: agm016147235 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4As3S
Alex-ID
agm016147235
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.67
ų
Cell a
13.3108
Å
Cell b
13.3108
Å
Cell c
13.3108
Å
α angle
17.48
°
β angle
17.48
°
γ angle
17.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4As3S
Er
4.00 · 50.0%
As
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.7335
eV/atom
Corrected total energy
-50.1954
eV
Raw total energy
-49.5320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_34_spg156

Decomposition

Er4As3S

Computed at

2025-07-01 10:28:15

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: agm016147235).

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 agm016147235
data_agm016147235
_cell_length_a     13.31080
_cell_length_b     13.31080
_cell_length_c     13.31080
_cell_angle_alpha  17.47843
_cell_angle_beta   17.47843
_cell_angle_gamma  17.47843
_cell_volume       185.67065
_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 0.37461 0.37461 0.37461 1.00000
  Er2 Er 0.12476 0.12476 0.12476 1.00000
  Er3 Er 0.62539 0.62539 0.62539 1.00000
  Er4 Er 0.87524 0.87524 0.87524 1.00000
  As1 As 0.25186 0.25186 0.25186 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.74814 0.74814 0.74814 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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