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Er3Ge2S

Alexandria ALEX

Alex-ID: agm005641319 · Space group: Immm (#71)

Basic Information

Formula
Er3Ge2S
Alex-ID
agm005641319
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.49
ų
Cell a
3.9460
Å
Cell b
5.7206
Å
Cell c
7.0894
Å
α angle
113.79
°
β angle
106.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ge2S
Er
3.00 · 50.0%
Ge
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.3130
eV/atom
Corrected total energy
-34.9285
eV
Raw total energy
-34.2650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErGe Er2GeS

Computed at

2023-08-25 04:33:43.434246

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: agm005641319).

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 agm005641319
data_agm005641319
_cell_length_a     3.94596
_cell_length_b     5.72061
_cell_length_c     7.08937
_cell_angle_alpha  113.79487
_cell_angle_beta   106.15929
_cell_angle_gamma  90.00000
_cell_volume       139.48970
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.16110 0.16112 0.32224 1.00000
  Er3 Er 0.83890 0.83888 0.67776 1.00000
  Ge1 Ge 0.16593 0.66591 0.33182 1.00000
  Ge2 Ge 0.83407 0.33409 0.66818 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
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