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Sm2Dy5Ho4

Alexandria ALEX

Alex-ID: agm005649918 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy5Ho4
Alex-ID
agm005649918
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.43
ų
Cell a
3.5236
Å
Cell b
8.7512
Å
Cell c
11.6519
Å
α angle
95.19
°
β angle
90.03
°
γ angle
101.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy5Ho4
Sm
2.00 · 18.2%
Dy
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-50.2366
eV
Raw total energy
-50.2366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Sm2DyHo6 Sm(DyHo3)2 SmDy5

Computed at

2023-06-22 15:49:16.885232

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: agm005649918).

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 agm005649918
data_agm005649918
_cell_length_a     3.52358
_cell_length_b     8.75122
_cell_length_c     11.65186
_cell_angle_alpha  95.19451
_cell_angle_beta   90.02671
_cell_angle_gamma  101.60719
_cell_volume       350.43495
_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 0.63583 0.27261 0.81363 1.00000
  Sm2 Sm 0.36417 0.72739 0.18637 1.00000
  Dy1 Dy 0.04020 0.08051 0.28192 1.00000
  Dy2 Dy 0.95980 0.91949 0.71808 1.00000
  Dy3 Dy 0.40809 0.81470 0.45716 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.59191 0.18530 0.54284 1.00000
  Ho1 Ho 0.73233 0.46330 0.35333 1.00000
  Ho2 Ho 0.17894 0.35728 0.07342 1.00000
  Ho3 Ho 0.26767 0.53670 0.64667 1.00000
  Ho4 Ho 0.82106 0.64272 0.92658 1.00000
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