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SmY6Ho3Th2

Alexandria ALEX

Alex-ID: agm004633232 · Space group: C2/m (#12)

Basic Information

Formula
SmY6Ho3Th2
Alex-ID
agm004633232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.11
ų
Cell a
6.1899
Å
Cell b
6.1899
Å
Cell c
11.7836
Å
α angle
95.03
°
β angle
95.03
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY6Ho3Th2
Sm
1.00 · 8.3%
Y
6.00 · 50.0%
Ho
3.00 · 25.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-71.6954
eV
Raw total energy
-71.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
17.8720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Sm2Y7 Ho2Th Y2Th Y5Ho

Computed at

2022-06-30 22:03:28.787323

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: agm004633232).

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 agm004633232
data_agm004633232
_cell_length_a     6.18993
_cell_length_b     6.18993
_cell_length_c     11.78358
_cell_angle_alpha  95.03096
_cell_angle_beta   95.03096
_cell_angle_gamma  119.95917
_cell_volume       385.10713
_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 0.91647 0.57909 0.75118 1.00000
  Y2 Y 0.74595 0.74595 0.24900 1.00000
  Y3 Y 0.08353 0.42091 0.24882 1.00000
  Y4 Y 0.57909 0.91647 0.75118 1.00000
  Y5 Y 0.25405 0.25405 0.75100 1.00000
  Y6 Y 0.42091 0.08353 0.24882 1.00000
  Ho1 Ho 0.16634 0.83366 0.50000 1.00000
  Ho2 Ho 0.83366 0.16634 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.33327 0.66673 0.00000 1.00000
  Th2 Th 0.66673 0.33327 0.00000 1.00000
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