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Er2CrFe2Si5

Alexandria ALEX

Alex-ID: agm040900426 · Space group: Ibam (#72)

Basic Information

Formula
Er2CrFe2Si5
Alex-ID
agm040900426
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
297.36
ų
Cell a
8.0484
Å
Cell b
8.0484
Å
Cell c
5.2976
Å
α angle
70.79
°
β angle
109.21
°
γ angle
84.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CrFe2Si5
Er
4.00 · 20.0%
Cr
2.00 · 10.0%
Fe
4.00 · 20.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.6471
eV/atom
Corrected total energy
-138.5202
eV
Raw total energy
-138.5201
eV

Electronic Structure

Indirect band gap
0.0477
eV
Direct band gap
0.0983
eV
DOS at Fermi level
7.5024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Er2Fe3Si5 Cr3Si ErSi CrSi2

Computed at

2025-02-03 04:53:31

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: agm040900426).

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 agm040900426
data_agm040900426
_cell_length_a     8.04837
_cell_length_b     8.04837
_cell_length_c     5.29759
_cell_angle_alpha  70.78793
_cell_angle_beta   109.21207
_cell_angle_gamma  84.13742
_cell_volume       297.35765
_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 0.40829 0.86855 0.76987 1.00000
  Er2 Er 0.86855 0.40829 0.73013 1.00000
  Er3 Er 0.59171 0.13145 0.23013 1.00000
  Er4 Er 0.13145 0.59171 0.26987 1.00000
  Cr1 Cr 0.00011 0.00011 0.75000 1.00000
  Cr2 Cr 0.99989 0.99989 0.25000 1.00000
  Fe1 Fe 0.44088 0.26819 0.58624 1.00000
  Fe2 Fe 0.26819 0.44088 0.91376 1.00000
  Fe3 Fe 0.55912 0.73181 0.41376 1.00000
  Fe4 Fe 0.73181 0.55912 0.08624 1.00000
  Si1 Si 0.72331 0.08257 0.82031 1.00000
  Si2 Si 0.08257 0.72331 0.67969 1.00000
  Si3 Si 0.27669 0.91743 0.17969 1.00000
  Si4 Si 0.91743 0.27669 0.32031 1.00000
  Si5 Si 0.49998 0.49998 0.75000 1.00000
  Si6 Si 0.50002 0.50002 0.25000 1.00000
  Si7 Si 0.21090 0.21090 0.75000 1.00000
  Si8 Si 0.78910 0.78910 0.25000 1.00000
  Si9 Si 0.78916 0.78916 0.75000 1.00000
  Si10 Si 0.21084 0.21084 0.25000 1.00000
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