Navigation

HEAS Data Platform · Materials Science Database

Er8CS7

Alexandria ALEX

Alex-ID: agm047368952 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Er8CS7
Alex-ID
agm047368952
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
320.42
ų
Cell a
7.6809
Å
Cell b
7.6809
Å
Cell c
7.6809
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8CS7
Er
8.00 · 50.0%
C
1.00 · 6.3%
S
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.1136
eV/atom
Corrected total energy
-108.4365
eV
Raw total energy
-103.7923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1877
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Er6CS5 ErS

Computed at

2024-12-20 22:57:20

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: agm047368952).

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 agm047368952
data_agm047368952
_cell_length_a     7.68085
_cell_length_b     7.68085
_cell_length_c     7.68085
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       320.41510
_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 0.22891 0.77109 0.22891 1.00000
  Er2 Er 0.22891 0.22891 0.77109 1.00000
  Er3 Er 0.75000 0.75000 0.75000 1.00000
  Er4 Er 0.22891 0.77109 0.77109 1.00000
  Er5 Er 0.77109 0.22891 0.22891 1.00000
  Er6 Er 0.25000 0.25000 0.25000 1.00000
  Er7 Er 0.77109 0.77109 0.22891 1.00000
  Er8 Er 0.77109 0.22891 0.77109 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.50000 0.00000 0.50000 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.50000 0.00000 1.00000
  S7 S 0.00000 0.50000 0.50000 1.00000
Get direct link