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Er(FeSn)6

Alexandria ALEX

Alex-ID: agm005238751 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er(FeSn)6
Alex-ID
agm005238751
Elements
3
Sites
52
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
904.37
ų
Cell a
19.2093
Å
Cell b
19.2093
Å
Cell c
5.4093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.06
°

Composition

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

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-323.3752
eV
Raw total energy
-323.3752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
24.3626
Total magnetisation
51.7028
μB

Additional Information

Prototype ID

AB6C6_18_spg63

Decomposition

FeSn Er2Sn5 Fe

Computed at

2022-12-16 07:23:52.414181

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: agm005238751).

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 agm005238751
data_agm005238751
_cell_length_a     19.20935
_cell_length_b     19.20935
_cell_length_c     5.40928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.05803
_cell_volume       904.37170
_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 0.18957 0.81043 0.25000 1.00000
  Er2 Er 0.81043 0.18957 0.75000 1.00000
  Er3 Er 0.93702 0.06298 0.25000 1.00000
  Er4 Er 0.06298 0.93702 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 0.75403 0.75403 0.50000 1.00000
  Fe6 Fe 0.75403 0.75403 0.00000 1.00000
  Fe7 Fe 0.24597 0.24597 0.50000 1.00000
  Fe8 Fe 0.24597 0.24597 0.00000 1.00000
  Fe9 Fe 0.56544 0.94060 0.25000 1.00000
  Fe10 Fe 0.94060 0.56544 0.75000 1.00000
  Fe11 Fe 0.43456 0.05940 0.75000 1.00000
  Fe12 Fe 0.05940 0.43456 0.25000 1.00000
  Fe13 Fe 0.30855 0.18341 0.25000 1.00000
  Fe14 Fe 0.18341 0.30855 0.75000 1.00000
  Fe15 Fe 0.69145 0.81659 0.75000 1.00000
  Fe16 Fe 0.81659 0.69145 0.25000 1.00000
  Fe17 Fe 0.62931 0.87900 0.49922 1.00000
  Fe18 Fe 0.87900 0.62931 0.50078 1.00000
  Fe19 Fe 0.62931 0.87900 0.00078 1.00000
  Fe20 Fe 0.87900 0.62931 0.99922 1.00000
  Fe21 Fe 0.37069 0.12100 0.50078 1.00000
  Fe22 Fe 0.12100 0.37069 0.49922 1.00000
  Fe23 Fe 0.37069 0.12100 0.99922 1.00000
  Fe24 Fe 0.12100 0.37069 0.00078 1.00000
  Sn1 Sn 0.76938 0.23062 0.25000 1.00000
  Sn2 Sn 0.23062 0.76938 0.75000 1.00000
  Sn3 Sn 0.27293 0.72707 0.25000 1.00000
  Sn4 Sn 0.72707 0.27293 0.75000 1.00000
  Sn5 Sn 0.85319 0.14681 0.25000 1.00000
  Sn6 Sn 0.14681 0.85319 0.75000 1.00000
  Sn7 Sn 0.35522 0.64478 0.25000 1.00000
  Sn8 Sn 0.64478 0.35522 0.75000 1.00000
  Sn9 Sn 0.10481 0.89519 0.25000 1.00000
  Sn10 Sn 0.89519 0.10481 0.75000 1.00000
  Sn11 Sn 0.60397 0.39603 0.25000 1.00000
  Sn12 Sn 0.39603 0.60397 0.75000 1.00000
  Sn13 Sn 0.52071 0.47929 0.25000 1.00000
  Sn14 Sn 0.47929 0.52071 0.75000 1.00000
  Sn15 Sn 0.02094 0.97906 0.25000 1.00000
  Sn16 Sn 0.97906 0.02094 0.75000 1.00000
  Sn17 Sn 0.85031 0.47649 0.25000 1.00000
  Sn18 Sn 0.47649 0.85031 0.75000 1.00000
  Sn19 Sn 0.14969 0.52351 0.75000 1.00000
  Sn20 Sn 0.52351 0.14969 0.25000 1.00000
  Sn21 Sn 0.60093 0.72545 0.25000 1.00000
  Sn22 Sn 0.72545 0.60093 0.75000 1.00000
  Sn23 Sn 0.39907 0.27455 0.75000 1.00000
  Sn24 Sn 0.27455 0.39907 0.25000 1.00000
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