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Er2Re3Si5

Alexandria ALEX

Alex-ID: agm005608402 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Er2Re3Si5
Alex-ID
agm005608402
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
335.02
ų
Cell a
5.5074
Å
Cell b
8.3929
Å
Cell c
8.3929
Å
α angle
70.59
°
β angle
70.85
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Re3Si5
Er
4.00 · 20.0%
Re
6.00 · 30.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.5506
eV/atom
Corrected total energy
-158.1814
eV
Raw total energy
-158.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
8.5543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Er2Re3Si5

Computed at

2023-06-25 09:45:13.537963

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: agm005608402).

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 agm005608402
data_agm005608402
_cell_length_a     5.50743
_cell_length_b     8.39290
_cell_length_c     8.39290
_cell_angle_alpha  70.58525
_cell_angle_beta   70.84647
_cell_angle_gamma  70.84648
_cell_volume       335.02449
_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 0.13536 0.60404 0.12525 1.00000
  Er2 Er 0.63536 0.12525 0.60404 1.00000
  Er3 Er 0.86464 0.39596 0.87475 1.00000
  Er4 Er 0.36464 0.87475 0.39596 1.00000
  Re1 Re 0.34949 0.56548 0.73553 1.00000
  Re2 Re 0.84949 0.73553 0.56548 1.00000
  Re3 Re 0.65051 0.43452 0.26447 1.00000
  Re4 Re 0.15051 0.26447 0.43452 1.00000
  Re5 Re 0.25000 0.00000 0.00000 1.00000
  Re6 Re 0.75000 0.00000 0.00000 1.00000
  Si1 Si 0.40262 0.27864 0.91611 1.00000
  Si2 Si 0.90262 0.91611 0.27864 1.00000
  Si3 Si 0.59738 0.72136 0.08389 1.00000
  Si4 Si 0.09738 0.08389 0.72136 1.00000
  Si5 Si 0.45456 0.79544 0.79544 1.00000
  Si6 Si 0.54544 0.20456 0.20456 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.04544 0.20456 0.20456 1.00000
  Si10 Si 0.95456 0.79544 0.79544 1.00000
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