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Sm2Y2Ho5

Alexandria ALEX

Alex-ID: agm009666019 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y2Ho5
Alex-ID
agm009666019
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.39
ų
Cell a
7.9366
Å
Cell b
7.9366
Å
Cell c
10.6970
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2Ho5
Sm
2.00 · 22.2%
Y
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-45.1152
eV
Raw total energy
-45.1152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2024-05-06 00:03:58.786156

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: agm009666019).

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 agm009666019
data_agm009666019
_cell_length_a     7.93660
_cell_length_b     7.93660
_cell_length_c     10.69702
_cell_angle_alpha  77.03890
_cell_angle_beta   77.03890
_cell_angle_gamma  25.89779
_cell_volume       286.39421
_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 0.99902 0.99902 0.66793 1.00000
  Sm2 Sm 0.00098 0.00098 0.33207 1.00000
  Y1 Y 0.66708 0.66708 0.77836 1.00000
  Y2 Y 0.33292 0.33292 0.22164 1.00000
  Ho1 Ho 0.66661 0.66661 0.10957 1.00000
  Ho2 Ho 0.33339 0.33339 0.89043 1.00000
  Ho3 Ho 0.66669 0.66669 0.44521 1.00000
  Ho4 Ho 0.33331 0.33331 0.55479 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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