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Sm4Y7Ho

Alexandria ALEX

Alex-ID: agm003665415 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Y7Ho
Alex-ID
agm003665415
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.82
ų
Cell a
5.9062
Å
Cell b
11.7432
Å
Cell c
6.7550
Å
α angle
83.38
°
β angle
64.08
°
γ angle
75.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y7Ho
Sm
4.00 · 33.3%
Y
7.00 · 58.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
0.2824
eV/atom
Corrected total energy
-65.3255
eV
Raw total energy
-65.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.7032
Total magnetisation
0.4260
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Sm3(Y2Ho)2 SmY2

Computed at

2022-04-20 19:03:53.302264

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: agm003665415).

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 agm003665415
data_agm003665415
_cell_length_a     5.90623
_cell_length_b     11.74317
_cell_length_c     6.75503
_cell_angle_alpha  83.37989
_cell_angle_beta   64.07638
_cell_angle_gamma  75.43519
_cell_volume       407.82244
_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 0.64278 0.22340 0.49105 1.00000
  Sm2 Sm 0.35722 0.77660 0.50895 1.00000
  Sm3 Sm 0.78065 0.66507 0.77362 1.00000
  Sm4 Sm 0.21935 0.33493 0.22638 1.00000
  Y1 Y 0.78878 0.92330 0.49913 1.00000
  Y2 Y 0.21122 0.07670 0.50087 1.00000
  Y3 Y 0.07017 0.69197 0.16769 1.00000
  Y4 Y 0.92983 0.30803 0.83231 1.00000
  Y5 Y 0.36783 0.49416 0.77019 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63217 0.50584 0.22981 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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