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Er6Ge2AsS3

Alexandria ALEX

Alex-ID: agm004595010 · Space group: C2/m (#12)

Basic Information

Formula
Er6Ge2AsS3
Alex-ID
agm004595010
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.33
ų
Cell a
4.0142
Å
Cell b
7.9913
Å
Cell c
8.9337
Å
α angle
102.46
°
β angle
102.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ge2AsS3
Er
6.00 · 50.0%
Ge
2.00 · 16.7%
As
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.7250
eV/atom
Corrected total energy
-74.3431
eV
Raw total energy
-72.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0436
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er4GeAsS2 Er2GeS

Computed at

2022-06-29 22:47:36.760822

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: agm004595010).

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 agm004595010
data_agm004595010
_cell_length_a     4.01418
_cell_length_b     7.99132
_cell_length_c     8.93373
_cell_angle_alpha  102.45515
_cell_angle_beta   102.98315
_cell_angle_gamma  90.00000
_cell_volume       272.32915
_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 0.33298 0.91349 0.66597 1.00000
  Er2 Er 0.66693 0.58198 0.33387 1.00000
  Er3 Er 0.66702 0.08651 0.33403 1.00000
  Er4 Er 0.00185 0.25110 0.00371 1.00000
  Er5 Er 0.99815 0.74890 0.99629 1.00000
  Er6 Er 0.33307 0.41802 0.66613 1.00000
  Ge1 Ge 0.83332 0.66713 0.66664 1.00000
  Ge2 Ge 0.16668 0.33287 0.33336 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83480 0.16602 0.66961 1.00000
  S3 S 0.16520 0.83398 0.33039 1.00000
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