Navigation

HEAS Data Platform · Materials Science Database

ErS9

Alexandria ALEX

Alex-ID: agm015673111 · Space group: P1 (#1)

Basic Information

Formula
ErS9
Alex-ID
agm015673111
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
594.78
ų
Cell a
6.6019
Å
Cell b
7.5607
Å
Cell c
12.9572
Å
α angle
112.43
°
β angle
84.26
°
γ angle
91.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErS9
Er
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.9491
eV/atom
Corrected total energy
-102.4008
eV
Raw total energy
-90.4585
eV

Electronic Structure

Indirect band gap
1.1640
eV
Direct band gap
1.2770
eV
DOS at Fermi level
-0.0095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_150_spg1

Decomposition

ErS18 Er2S3

Computed at

2024-12-12 10:36:34

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: agm015673111).

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 agm015673111
data_agm015673111
_cell_length_a     6.60191
_cell_length_b     7.56071
_cell_length_c     12.95722
_cell_angle_alpha  112.43285
_cell_angle_beta   84.25780
_cell_angle_gamma  91.59953
_cell_volume       594.78290
_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 0.01791 0.72876 0.99317 1.00000
  Er2 Er 0.47060 0.21989 0.01190 1.00000
  S1 S 0.74575 0.81419 0.56826 1.00000
  S2 S 0.37359 0.43113 0.70357 1.00000
  S3 S 0.37497 0.56908 0.01871 1.00000
  S4 S 0.84631 0.40707 0.01919 1.00000
  S5 S 0.19296 0.33988 0.38124 1.00000
  S6 S 0.65072 0.49370 0.31627 1.00000
  S7 S 0.38825 0.17631 0.58613 1.00000
  S8 S 0.48601 0.95584 0.68388 1.00000
  S9 S 0.08071 0.50951 0.76919 1.00000
  S10 S 0.64891 0.13968 0.80144 1.00000
  S11 S 0.15339 0.01260 0.91403 1.00000
  S12 S 0.58829 0.70386 0.94266 1.00000
  S13 S 0.04206 0.23969 0.05973 1.00000
  S14 S 0.67758 0.95583 0.06554 1.00000
  S15 S 0.16618 0.90595 0.19318 1.00000
  S16 S 0.36486 0.46547 0.26589 1.00000
  S17 S 0.99780 0.14852 0.29559 1.00000
  S18 S 0.70389 0.78305 0.41045 1.00000
Get direct link