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Er3SiGe

Alexandria ALEX

Alex-ID: agm003713628 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er3SiGe
Alex-ID
agm003713628
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
281.95
ų
Cell a
7.0586
Å
Cell b
7.0588
Å
Cell c
7.7008
Å
α angle
62.72
°
β angle
62.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3SiGe
Er
6.00 · 60.0%
Si
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
-0.4919
eV/atom
Corrected total energy
-52.3770
eV
Raw total energy
-52.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
8.1062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1410_spg148

Decomposition

Er5Si3 Er5Ge3 ErSi

Computed at

2022-04-17 22:45:06.443403

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: agm003713628).

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 agm003713628
data_agm003713628
_cell_length_a     7.05862
_cell_length_b     7.05881
_cell_length_c     7.70081
_cell_angle_alpha  62.72233
_cell_angle_beta   62.72160
_cell_angle_gamma  60.00024
_cell_volume       281.94677
_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 0.74578 0.44444 0.74224 1.00000
  Er2 Er 0.06756 0.74577 0.74223 1.00000
  Er3 Er 0.44446 0.06753 0.74224 1.00000
  Er4 Er 0.25422 0.55556 0.25776 1.00000
  Er5 Er 0.93244 0.25423 0.25777 1.00000
  Er6 Er 0.55555 0.93247 0.25776 1.00000
  Si1 Si 0.84541 0.84541 0.46378 1.00000
  Si2 Si 0.15459 0.15459 0.53622 1.00000
  Ge1 Ge 0.34259 0.34257 0.97227 1.00000
  Ge2 Ge 0.65741 0.65743 0.02773 1.00000
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