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Sm4DyHo7

Alexandria ALEX

Alex-ID: agm003670141 · Space group: C2/m (#12)

Basic Information

Formula
Sm4DyHo7
Alex-ID
agm003670141
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.28
ų
Cell a
5.8838
Å
Cell b
11.5997
Å
Cell c
6.7120
Å
α angle
83.64
°
β angle
64.00
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4DyHo7
Sm
4.00 · 33.3%
Dy
1.00 · 8.3%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2839
eV/atom
Formation energy
0.2797
eV/atom
Corrected total energy
-52.1912
eV
Raw total energy
-52.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
20.3816
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Sm3(DyHo2)2 Sm2Ho7 Sm4DyHo

Computed at

2022-04-20 14:55:22.993796

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: agm003670141).

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 agm003670141
data_agm003670141
_cell_length_a     5.88377
_cell_length_b     11.59975
_cell_length_c     6.71196
_cell_angle_alpha  83.64151
_cell_angle_beta   64.00423
_cell_angle_gamma  75.30838
_cell_volume       398.28435
_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 0.63951 0.22317 0.49781 1.00000
  Sm2 Sm 0.36049 0.77683 0.50219 1.00000
  Sm3 Sm 0.77163 0.67064 0.78611 1.00000
  Sm4 Sm 0.22837 0.32936 0.21389 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.78829 0.92373 0.49968 1.00000
  Ho2 Ho 0.21171 0.07627 0.50032 1.00000
  Ho3 Ho 0.06701 0.68566 0.18031 1.00000
  Ho4 Ho 0.93299 0.31434 0.81969 1.00000
  Ho5 Ho 0.36799 0.49616 0.76787 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63201 0.50384 0.23213 1.00000
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