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ErSi3Ir2

Alexandria ALEX

Alex-ID: agm005871963 · Space group: C2/m (#12)

Basic Information

Formula
ErSi3Ir2
Alex-ID
agm005871963
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.47
ų
Cell a
4.0286
Å
Cell b
7.6274
Å
Cell c
7.4796
Å
α angle
111.64
°
β angle
105.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSi3Ir2
Er
2.00 · 16.7%
Si
6.00 · 50.0%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
-0.7342
eV/atom
Corrected total energy
-85.9182
eV
Raw total energy
-85.9182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
5.4830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

Er(SiIr)2 ErSi7Ir3 Er2Si5Ir3

Computed at

2023-08-25 00:00:28.621792

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: agm005871963).

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 agm005871963
data_agm005871963
_cell_length_a     4.02862
_cell_length_b     7.62736
_cell_length_c     7.47955
_cell_angle_alpha  111.63763
_cell_angle_beta   105.62310
_cell_angle_gamma  90.00001
_cell_volume       204.47176
_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 0.14546 0.08547 0.29093 1.00000
  Er2 Er 0.85454 0.91453 0.70907 1.00000
  Si1 Si 0.67278 0.43585 0.34556 1.00000
  Si2 Si 0.01630 0.35286 0.03259 1.00000
  Si3 Si 0.36354 0.23284 0.72709 1.00000
  Si4 Si 0.63646 0.76716 0.27291 1.00000
  Si5 Si 0.98370 0.64714 0.96741 1.00000
  Si6 Si 0.32722 0.56415 0.65444 1.00000
  Ir1 Ir 0.51107 0.17885 0.02214 1.00000
  Ir2 Ir 0.48893 0.82115 0.97786 1.00000
  Ir3 Ir 0.17737 0.63967 0.35474 1.00000
  Ir4 Ir 0.82263 0.36033 0.64526 1.00000
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