Navigation

HEAS Data Platform · Materials Science Database

Sm2Dy5Ho2

Alexandria ALEX

Alex-ID: agm009878331 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy5Ho2
Alex-ID
agm009878331
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.88
ų
Cell a
9.4850
Å
Cell b
9.4850
Å
Cell c
8.8384
Å
α angle
76.44
°
β angle
103.56
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy5Ho2
Sm
2.00 · 22.2%
Dy
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-41.6520
eV
Raw total energy
-41.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Sm2DyHo6 Sm3(DyHo2)2 SmDy5

Computed at

2024-12-06 06:47:46

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: agm009878331).

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 agm009878331
data_agm009878331
_cell_length_a     9.48497
_cell_length_b     9.48497
_cell_length_c     8.83841
_cell_angle_alpha  76.44344
_cell_angle_beta   103.55656
_cell_angle_gamma  158.18985
_cell_volume       286.88132
_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 0.66603 0.33397 0.49977 1.00000
  Sm2 Sm 0.33397 0.66603 0.50023 1.00000
  Dy1 Dy 0.59250 0.40750 0.83480 1.00000
  Dy2 Dy 0.40750 0.59250 0.16520 1.00000
  Dy3 Dy 0.74029 0.25971 0.16494 1.00000
  Dy4 Dy 0.25971 0.74029 0.83506 1.00000
  Dy5 Dy 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.07325 0.92675 0.16468 1.00000
  Ho2 Ho 0.92675 0.07325 0.83532 1.00000
Get direct link