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Er5GeS4

Alexandria ALEX

Alex-ID: agm057828203 · Space group: C2/m (#12)

Basic Information

Formula
Er5GeS4
Alex-ID
agm057828203
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.73
ų
Cell a
6.7813
Å
Cell b
6.7813
Å
Cell c
9.6019
Å
α angle
62.02
°
β angle
117.98
°
γ angle
146.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5GeS4
Er
5.00 · 50.0%
Ge
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-2.0429
eV/atom
Corrected total energy
-64.3707
eV
Raw total energy
-61.7169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Er4GeS3 ErS

Computed at

2025-01-03 14:16:24

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: agm057828203).

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 agm057828203
data_agm057828203
_cell_length_a     6.78131
_cell_length_b     6.78131
_cell_length_c     9.60187
_cell_angle_alpha  62.02393
_cell_angle_beta   117.97607
_cell_angle_gamma  146.26663
_cell_volume       213.72647
_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 0.19667 0.80333 0.30049 1.00000
  Er2 Er 0.80333 0.19667 0.69951 1.00000
  Er3 Er 0.39861 0.60139 0.09885 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Er5 Er 0.60139 0.39861 0.90115 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  S1 S 0.59944 0.40056 0.40339 1.00000
  S2 S 0.19896 0.80104 0.79425 1.00000
  S3 S 0.80104 0.19896 0.20575 1.00000
  S4 S 0.40056 0.59944 0.59661 1.00000
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