Navigation

HEAS Data Platform · Materials Science Database

SmDy5Ho12

Alexandria ALEX

Alex-ID: agm006073418 · Space group: Cmmm (#65)

Basic Information

Formula
SmDy5Ho12
Alex-ID
agm006073418
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
561.10
ų
Cell a
14.9706
Å
Cell b
10.5989
Å
Cell c
4.9948
Å
α angle
89.99
°
β angle
89.99
°
γ angle
45.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy5Ho12
Sm
1.00 · 5.6%
Dy
5.00 · 27.8%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-82.3067
eV
Raw total energy
-82.3067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.5163
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_39_spg65

Decomposition

Sm(DyHo3)2 Dy2Ho7 SmDy5

Computed at

2023-08-11 18:41:41.625036

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: agm006073418).

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 agm006073418
data_agm006073418
_cell_length_a     14.97063
_cell_length_b     10.59892
_cell_length_c     4.99482
_cell_angle_alpha  89.99394
_cell_angle_beta   89.99163
_cell_angle_gamma  45.07068
_cell_volume       561.10171
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.16737 0.66528 0.49999 1.00000
  Dy3 Dy 0.83264 0.33473 0.50001 1.00000
  Dy4 Dy 0.66654 0.66693 0.00001 1.00000
  Dy5 Dy 0.33346 0.33308 0.99999 1.00000
  Ho1 Ho 0.83234 0.00000 0.49977 1.00000
  Ho2 Ho 0.16767 0.00001 0.50023 1.00000
  Ho3 Ho 0.66668 0.00001 0.99980 1.00000
  Ho4 Ho 0.33333 1.00000 0.00020 1.00000
  Ho5 Ho 0.33442 0.66583 0.00017 1.00000
  Ho6 Ho 0.99975 0.66583 0.99982 1.00000
  Ho7 Ho 0.00025 0.33418 0.00018 1.00000
  Ho8 Ho 0.66558 0.33418 0.99982 1.00000
  Ho9 Ho 0.50019 0.33296 0.49982 1.00000
  Ho10 Ho 0.83315 0.66704 0.49982 1.00000
  Ho11 Ho 0.16686 0.33297 0.50018 1.00000
  Ho12 Ho 0.49982 0.66704 0.50018 1.00000
Get direct link