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Sm7HoEr4

Alexandria ALEX

Alex-ID: agm003670105 · Space group: C2/m (#12)

Basic Information

Formula
Sm7HoEr4
Alex-ID
agm003670105
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.92
ų
Cell a
5.9346
Å
Cell b
9.6831
Å
Cell c
8.5500
Å
α angle
61.19
°
β angle
69.69
°
γ angle
72.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7HoEr4
Sm
7.00 · 58.3%
Ho
1.00 · 8.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
0.2289
eV/atom
Corrected total energy
-53.1474
eV
Raw total energy
-53.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.0530
Total magnetisation
0.2712
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Sm3(HoEr2)2 Sm SmEr2

Computed at

2022-04-27 16:19:02.702963

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: agm003670105).

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 agm003670105
data_agm003670105
_cell_length_a     5.93457
_cell_length_b     9.68312
_cell_length_c     8.54998
_cell_angle_alpha  61.18950
_cell_angle_beta   69.69288
_cell_angle_gamma  72.15524
_cell_volume       397.91724
_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 0.78800 0.88181 0.54220 1.00000
  Sm2 Sm 0.21200 0.11819 0.45780 1.00000
  Sm3 Sm 0.08368 0.55503 0.27761 1.00000
  Sm4 Sm 0.91632 0.44497 0.72239 1.00000
  Sm5 Sm 0.21059 0.76501 0.81381 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.78941 0.23499 0.18619 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.57155 0.30172 0.55517 1.00000
  Er2 Er 0.42845 0.69828 0.44483 1.00000
  Er3 Er 0.67146 0.61432 0.04275 1.00000
  Er4 Er 0.32854 0.38568 0.95725 1.00000
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