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Sm2Dy7Ho4

Alexandria ALEX

Alex-ID: agm005641832 · Space group: P-31m (#162)

Basic Information

Formula
Sm2Dy7Ho4
Alex-ID
agm005641832
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
421.55
ų
Cell a
6.0568
Å
Cell b
6.0569
Å
Cell c
13.2684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy7Ho4
Sm
2.00 · 15.4%
Dy
7.00 · 53.8%
Ho
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-57.6098
eV
Raw total energy
-57.6098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5023
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Sm2DyHo6 Sm(DyHo3)2 SmDy5

Computed at

2023-06-16 14:03:13.952106

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: agm005641832).

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 agm005641832
data_agm005641832
_cell_length_a     6.05682
_cell_length_b     6.05689
_cell_length_c     13.26843
_cell_angle_alpha  89.99675
_cell_angle_beta   90.00419
_cell_angle_gamma  119.99986
_cell_volume       421.54592
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 1.00000 0.64452 0.78274 1.00000
  Dy2 Dy 0.00000 0.35548 0.21726 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.64452 0.00000 0.78274 1.00000
  Dy5 Dy 0.35548 1.00000 0.21726 1.00000
  Dy6 Dy 0.64453 0.64452 0.21726 1.00000
  Dy7 Dy 0.35547 0.35548 0.78274 1.00000
  Ho1 Ho 0.00002 0.99999 0.60539 1.00000
  Ho2 Ho 0.99998 0.00001 0.39461 1.00000
  Ho3 Ho 0.66666 0.33333 0.50000 1.00000
  Ho4 Ho 0.33334 0.66667 0.50000 1.00000
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