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Sm(Y3Ho)2

Alexandria ALEX

Alex-ID: agm005602369 · Space group: Ibam (#72)

Basic Information

Formula
Sm(Y3Ho)2
Alex-ID
agm005602369
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
578.37
ų
Cell a
5.7360
Å
Cell b
11.8623
Å
Cell c
11.8623
Å
α angle
47.96
°
β angle
103.90
°
γ angle
103.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y3Ho)2
Sm
2.00 · 11.1%
Y
12.00 · 66.7%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-104.1017
eV
Raw total energy
-104.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
31.1480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2023-07-10 15:38:09.510918

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: agm005602369).

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 agm005602369
data_agm005602369
_cell_length_a     5.73604
_cell_length_b     11.86226
_cell_length_c     11.86227
_cell_angle_alpha  47.96171
_cell_angle_beta   103.89874
_cell_angle_gamma  103.89866
_cell_volume       578.37197
_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 0.25000 0.25052 0.74949 1.00000
  Sm2 Sm 0.75000 0.74948 0.25051 1.00000
  Y1 Y 0.80236 0.50230 0.66632 1.00000
  Y2 Y 0.69764 0.33368 0.49770 1.00000
  Y3 Y 0.19764 0.49770 0.33368 1.00000
  Y4 Y 0.30236 0.66632 0.50230 1.00000
  Y5 Y 0.91683 0.91742 0.41655 1.00000
  Y6 Y 0.58316 0.58345 0.08258 1.00000
  Y7 Y 0.08317 0.08258 0.58345 1.00000
  Y8 Y 0.41684 0.41655 0.91742 1.00000
  Y9 Y 0.13393 0.83393 0.99783 1.00000
  Y10 Y 0.36607 0.00217 0.16607 1.00000
  Y11 Y 0.86607 0.16607 0.00217 1.00000
  Y12 Y 0.63393 0.99783 0.83393 1.00000
  Ho1 Ho 0.03474 0.66786 0.83201 1.00000
  Ho2 Ho 0.46526 0.16799 0.33214 1.00000
  Ho3 Ho 0.96526 0.33214 0.16799 1.00000
  Ho4 Ho 0.53474 0.83201 0.66786 1.00000
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