Navigation

HEAS Data Platform · Materials Science Database

Sm2DyHo4

Alexandria ALEX

Alex-ID: agm014340554 · Space group: R-3m (#166)

Basic Information

Formula
Sm2DyHo4
Alex-ID
agm014340554
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.83
ų
Cell a
19.9770
Å
Cell b
19.9770
Å
Cell c
19.9770
Å
α angle
10.36
°
β angle
10.36
°
γ angle
10.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyHo4
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-32.1695
eV
Raw total energy
-32.1695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4903
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1248_spg166

Decomposition

Sm2DyHo6 Sm3(DyHo2)2 Sm2Ho7

Computed at

2025-04-19 07:06:47

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: agm014340554).

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 agm014340554
data_agm014340554
_cell_length_a     19.97697
_cell_length_b     19.97697
_cell_length_c     19.97697
_cell_angle_alpha  10.35850
_cell_angle_beta   10.35850
_cell_angle_gamma  10.35850
_cell_volume       223.82683
_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 0.80931 0.80931 0.80931 1.00000
  Sm2 Sm 0.19069 0.19069 0.19069 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.61957 0.61957 0.61957 1.00000
  Ho2 Ho 0.90600 0.90600 0.90600 1.00000
  Ho3 Ho 0.38043 0.38043 0.38043 1.00000
  Ho4 Ho 0.09400 0.09400 0.09400 1.00000
Get direct link