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Sm3ErFe8

Alexandria ALEX

Alex-ID: agm005994753 · Space group: R3m (#160)

Basic Information

Formula
Sm3ErFe8
Alex-ID
agm005994753
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
197.51
ų
Cell a
5.1874
Å
Cell b
5.1874
Å
Cell c
8.9892
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErFe8
Sm
3.00 · 25.0%
Er
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.0117
eV/atom
Corrected total energy
-86.5753
eV
Raw total energy
-86.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1402
Total magnetisation
14.8697
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ErFe3 Sm Fe

Computed at

2023-09-08 01:12:49.870798

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: agm005994753).

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 agm005994753
data_agm005994753
_cell_length_a     5.18739
_cell_length_b     5.18739
_cell_length_c     8.98921
_cell_angle_alpha  73.22978
_cell_angle_beta   73.22978
_cell_angle_gamma  60.00000
_cell_volume       197.51475
_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
  Sm1 Sm 0.37496 0.37496 0.87511 1.00000
  Sm2 Sm 0.99975 0.99975 0.00075 1.00000
  Sm3 Sm 0.50022 0.50022 0.49934 1.00000
  Er1 Er 0.87508 0.87508 0.37475 1.00000
  Fe1 Fe 0.93510 0.43709 0.19071 1.00000
  Fe2 Fe 0.44067 0.93747 0.68438 1.00000
  Fe3 Fe 0.43709 0.43709 0.19071 1.00000
  Fe4 Fe 0.93747 0.93747 0.68438 1.00000
  Fe5 Fe 0.18793 0.18793 0.43621 1.00000
  Fe6 Fe 0.68715 0.68715 0.93855 1.00000
  Fe7 Fe 0.43709 0.93510 0.19071 1.00000
  Fe8 Fe 0.93747 0.44067 0.68438 1.00000
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