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Sm6DyHo

Alexandria ALEX

Alex-ID: agm005780452 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Sm6DyHo
Alex-ID
agm005780452
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
264.79
ų
Cell a
6.2389
Å
Cell b
6.2389
Å
Cell c
8.0593
Å
α angle
105.05
°
β angle
105.05
°
γ angle
109.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6DyHo
Sm
6.00 · 75.0%
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-37.3608
eV
Raw total energy
-37.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.7128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Sm4DyHo Sm

Computed at

2023-07-25 02:54:27.212426

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: agm005780452).

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 agm005780452
data_agm005780452
_cell_length_a     6.23893
_cell_length_b     6.23895
_cell_length_c     8.05933
_cell_angle_alpha  105.05082
_cell_angle_beta   105.05046
_cell_angle_gamma  109.21273
_cell_volume       264.79104
_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 0.62403 0.12409 0.24814 1.00000
  Sm2 Sm 0.87592 0.37598 0.75190 1.00000
  Sm3 Sm 0.24996 0.24996 0.50000 1.00000
  Sm4 Sm 0.12408 0.62402 0.24810 1.00000
  Sm5 Sm 0.37597 0.87591 0.75186 1.00000
  Sm6 Sm 0.75004 0.75004 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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