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SmY3Ho8

Alexandria ALEX

Alex-ID: agm006010728 · Space group: Immm (#71)

Basic Information

Formula
SmY3Ho8
Alex-ID
agm006010728
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
408.37
ų
Cell a
8.6005
Å
Cell b
8.6005
Å
Cell c
8.6005
Å
α angle
97.78
°
β angle
136.23
°
γ angle
98.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Ho8
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3167
eV/atom
Formation energy
0.3126
eV/atom
Corrected total energy
-56.9900
eV
Raw total energy
-56.9900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.3832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

SmHo8 Y5Ho SmHo5

Computed at

2023-09-13 03:55:22

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: agm006010728).

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 agm006010728
data_agm006010728
_cell_length_a     8.60053
_cell_length_b     8.60052
_cell_length_c     8.60053
_cell_angle_alpha  97.78375
_cell_angle_beta   136.22835
_cell_angle_gamma  98.19039
_cell_volume       408.37342
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.74739 0.24739 1.00000
  Y2 Y 0.50000 0.25261 0.75261 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50093 0.25248 0.24820 1.00000
  Ho2 Ho 0.49907 0.74728 0.75155 1.00000
  Ho3 Ho 0.99572 0.74752 0.24845 1.00000
  Ho4 Ho 0.00428 0.25272 0.75179 1.00000
  Ho5 Ho 0.16881 0.41903 0.25045 1.00000
  Ho6 Ho 0.83119 0.08164 0.25021 1.00000
  Ho7 Ho 0.83143 0.58097 0.74979 1.00000
  Ho8 Ho 0.16857 0.91836 0.74955 1.00000
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