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ErRe2Si3

Alexandria ALEX

Alex-ID: agm005802764 · Space group: Cmcm (#63)

Basic Information

Formula
ErRe2Si3
Alex-ID
agm005802764
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.88
ų
Cell a
4.2632
Å
Cell b
6.1384
Å
Cell c
8.3486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErRe2Si3
Er
2.00 · 16.7%
Re
4.00 · 33.3%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
-0.3061
eV/atom
Corrected total energy
-95.1299
eV
Raw total energy
-95.1299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
8.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Er2Re3Si5 Er(Re2Si)2 Re4Si7

Computed at

2023-08-24 23:36:54.483077

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: agm005802764).

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 agm005802764
data_agm005802764
_cell_length_a     4.26321
_cell_length_b     6.13837
_cell_length_c     8.34855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.31978
_cell_volume       204.87898
_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 0.18819 0.37639 0.25000 1.00000
  Er2 Er 0.81181 0.62361 0.75000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.46059 0.92117 0.25000 1.00000
  Re4 Re 0.53941 0.07883 0.75000 1.00000
  Si1 Si 0.61645 0.23290 0.03266 1.00000
  Si2 Si 0.13461 0.26921 0.75000 1.00000
  Si3 Si 0.61645 0.23290 0.46734 1.00000
  Si4 Si 0.86539 0.73079 0.25000 1.00000
  Si5 Si 0.38355 0.76710 0.96734 1.00000
  Si6 Si 0.38355 0.76710 0.53266 1.00000
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