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ErSiGe

Alexandria ALEX

Alex-ID: agm005663124 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
ErSiGe
Alex-ID
agm005663124
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.97
ų
Cell a
3.8632
Å
Cell b
5.9428
Å
Cell c
5.9428
Å
α angle
85.42
°
β angle
71.03
°
γ angle
71.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiGe
Er
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.4715
eV/atom
Corrected total energy
-32.0355
eV
Raw total energy
-32.0355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
2.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2306_spg44

Decomposition

Er3Si5 Er3Ge4 Si

Computed at

2023-06-18 10:56:07.590627

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: agm005663124).

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 agm005663124
data_agm005663124
_cell_length_a     3.86320
_cell_length_b     5.94282
_cell_length_c     5.94282
_cell_angle_alpha  85.42024
_cell_angle_beta   71.03254
_cell_angle_gamma  71.03255
_cell_volume       121.97239
_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 0.25167 0.24833 0.24833 1.00000
  Er2 Er 0.74833 0.75167 0.75167 1.00000
  Si1 Si 1.00000 0.85293 0.14707 1.00000
  Si2 Si 0.00000 0.14707 0.85293 1.00000
  Ge1 Ge 0.50000 0.66831 0.33169 1.00000
  Ge2 Ge 0.50000 0.33169 0.66831 1.00000
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