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Sm7(Dy2Ho)2

Alexandria ALEX

Alex-ID: agm005641860 · Space group: P-1 (#2)

Basic Information

Formula
Sm7(Dy2Ho)2
Alex-ID
agm005641860
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.73
ų
Cell a
8.7797
Å
Cell b
13.8629
Å
Cell c
8.0131
Å
α angle
93.30
°
β angle
68.59
°
γ angle
147.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7(Dy2Ho)2
Sm
7.00 · 53.8%
Dy
4.00 · 30.8%
Ho
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-60.3752
eV
Raw total energy
-60.3752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_101_spg2

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2023-06-15 09:27:55.247450

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: agm005641860).

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 agm005641860
data_agm005641860
_cell_length_a     8.77966
_cell_length_b     13.86291
_cell_length_c     8.01308
_cell_angle_alpha  93.30327
_cell_angle_beta   68.58981
_cell_angle_gamma  147.42457
_cell_volume       423.72607
_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 0.76885 0.53804 0.84564 1.00000
  Sm2 Sm 0.23115 0.46196 0.15436 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.53771 0.07677 0.69358 1.00000
  Sm5 Sm 0.46229 0.92323 0.30642 1.00000
  Sm6 Sm 0.84531 0.69190 0.23230 1.00000
  Sm7 Sm 0.15469 0.30810 0.76770 1.00000
  Dy1 Dy 0.92596 0.84853 0.61430 1.00000
  Dy2 Dy 0.07404 0.15147 0.38570 1.00000
  Dy3 Dy 0.69335 0.38476 0.45929 1.00000
  Dy4 Dy 0.30665 0.61524 0.54071 1.00000
  Ho1 Ho 0.61644 0.23213 0.07825 1.00000
  Ho2 Ho 0.38356 0.76787 0.92175 1.00000
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