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Er4Si2Ge5

Alexandria ALEX

Alex-ID: agm005663092 · Space group: P2/m (#10)

Basic Information

Formula
Er4Si2Ge5
Alex-ID
agm005663092
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.65
ų
Cell a
4.0808
Å
Cell b
6.8631
Å
Cell c
8.0715
Å
α angle
86.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Si2Ge5
Er
4.00 · 36.4%
Si
2.00 · 18.2%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.6476
eV/atom
Corrected total energy
-59.3074
eV
Raw total energy
-59.3074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
2.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Er3Si5 Er3Ge4 Si

Computed at

2023-06-22 14:06:48.132499

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: agm005663092).

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 agm005663092
data_agm005663092
_cell_length_a     4.08082
_cell_length_b     6.86312
_cell_length_c     8.07146
_cell_angle_alpha  86.56606
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.65290
_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 0.24160 0.60538 1.00000
  Er2 Er 0.50000 0.77181 0.87026 1.00000
  Er3 Er 0.50000 0.75840 0.39462 1.00000
  Er4 Er 0.50000 0.22819 0.12974 1.00000
  Si1 Si 0.00000 0.91228 0.62936 1.00000
  Si2 Si 0.00000 0.08772 0.37064 1.00000
  Ge1 Ge 0.00000 0.44845 0.34232 1.00000
  Ge2 Ge 0.00000 0.86885 0.12762 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.13115 0.87238 1.00000
  Ge5 Ge 0.00000 0.55155 0.65768 1.00000
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