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Er(FeSi)6

Alexandria ALEX

Alex-ID: agm024082544 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er(FeSi)6
Alex-ID
agm024082544
Elements
3
Sites
52
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
651.99
ų
Cell a
17.4679
Å
Cell b
17.4679
Å
Cell c
4.9271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(FeSi)6
Er
4.00 · 7.7%
Fe
24.00 · 46.2%
Si
24.00 · 46.2%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.4762
eV/atom
Corrected total energy
-376.2708
eV
Raw total energy
-376.2708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
37.4894
Total magnetisation
25.2279
μB

Additional Information

Prototype ID

AB6C6_18_spg63

Decomposition

Er(FeSi)2 FeSi

Computed at

2024-10-02 09:08:42.798812

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: agm024082544).

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 agm024082544
data_agm024082544
_cell_length_a     17.46794
_cell_length_b     17.46794
_cell_length_c     4.92708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.29875
_cell_volume       651.99091
_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 0.18924 0.81076 0.25000 1.00000
  Er2 Er 0.81076 0.18924 0.75000 1.00000
  Er3 Er 0.93732 0.06268 0.25000 1.00000
  Er4 Er 0.06268 0.93732 0.75000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  Fe5 Fe 0.74826 0.74826 0.50000 1.00000
  Fe6 Fe 0.74826 0.74826 0.00000 1.00000
  Fe7 Fe 0.25174 0.25174 0.50000 1.00000
  Fe8 Fe 0.25174 0.25174 0.00000 1.00000
  Fe9 Fe 0.56266 0.93784 0.25000 1.00000
  Fe10 Fe 0.93784 0.56266 0.75000 1.00000
  Fe11 Fe 0.43734 0.06216 0.75000 1.00000
  Fe12 Fe 0.06216 0.43734 0.25000 1.00000
  Fe13 Fe 0.31392 0.18875 0.25000 1.00000
  Fe14 Fe 0.18875 0.31392 0.75000 1.00000
  Fe15 Fe 0.68608 0.81125 0.75000 1.00000
  Fe16 Fe 0.81125 0.68608 0.25000 1.00000
  Fe17 Fe 0.62338 0.87349 0.49971 1.00000
  Fe18 Fe 0.87349 0.62338 0.50029 1.00000
  Fe19 Fe 0.62338 0.87349 0.00029 1.00000
  Fe20 Fe 0.87349 0.62338 0.99971 1.00000
  Fe21 Fe 0.37662 0.12651 0.50029 1.00000
  Fe22 Fe 0.12651 0.37662 0.49971 1.00000
  Fe23 Fe 0.37662 0.12651 0.99971 1.00000
  Fe24 Fe 0.12651 0.37662 0.00029 1.00000
  Si1 Si 0.76769 0.23231 0.25000 1.00000
  Si2 Si 0.23231 0.76769 0.75000 1.00000
  Si3 Si 0.27365 0.72635 0.25000 1.00000
  Si4 Si 0.72635 0.27365 0.75000 1.00000
  Si5 Si 0.85395 0.14605 0.25000 1.00000
  Si6 Si 0.14605 0.85395 0.75000 1.00000
  Si7 Si 0.35450 0.64550 0.25000 1.00000
  Si8 Si 0.64550 0.35450 0.75000 1.00000
  Si9 Si 0.10491 0.89509 0.25000 1.00000
  Si10 Si 0.89509 0.10491 0.75000 1.00000
  Si11 Si 0.60433 0.39567 0.25000 1.00000
  Si12 Si 0.39567 0.60433 0.75000 1.00000
  Si13 Si 0.52081 0.47919 0.25000 1.00000
  Si14 Si 0.47919 0.52081 0.75000 1.00000
  Si15 Si 0.02076 0.97924 0.25000 1.00000
  Si16 Si 0.97924 0.02076 0.75000 1.00000
  Si17 Si 0.83760 0.46329 0.25000 1.00000
  Si18 Si 0.46329 0.83760 0.75000 1.00000
  Si19 Si 0.16240 0.53671 0.75000 1.00000
  Si20 Si 0.53671 0.16240 0.25000 1.00000
  Si21 Si 0.58758 0.71257 0.25000 1.00000
  Si22 Si 0.71257 0.58758 0.75000 1.00000
  Si23 Si 0.41242 0.28743 0.75000 1.00000
  Si24 Si 0.28743 0.41242 0.25000 1.00000
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