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Sm(Y4Ho)2

Alexandria ALEX

Alex-ID: agm003514744 · Space group: C2/m (#12)

Basic Information

Formula
Sm(Y4Ho)2
Alex-ID
agm003514744
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.76
ų
Cell a
5.8898
Å
Cell b
9.0402
Å
Cell c
9.2985
Å
α angle
60.91
°
β angle
74.43
°
γ angle
56.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y4Ho)2
Sm
1.00 · 9.1%
Y
8.00 · 72.7%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
0.1610
eV/atom
Corrected total energy
-63.8136
eV
Raw total energy
-63.8136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Sm3(Y2Ho)2 Y5Ho

Computed at

2022-03-18 15:01:00.505512

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: agm003514744).

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 agm003514744
data_agm003514744
_cell_length_a     5.88982
_cell_length_b     9.04016
_cell_length_c     9.29853
_cell_angle_alpha  60.91499
_cell_angle_beta   74.43375
_cell_angle_gamma  56.49262
_cell_volume       360.76427
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.82184 0.09885 0.23846 1.00000
  Y2 Y 0.82184 0.33730 0.76154 1.00000
  Y3 Y 0.29261 0.42855 1.00000 1.00000
  Y4 Y 0.50000 0.79385 0.41230 1.00000
  Y5 Y 0.50000 0.20615 0.58770 1.00000
  Y6 Y 0.70739 0.57145 0.00000 1.00000
  Y7 Y 0.17816 0.66270 0.23846 1.00000
  Y8 Y 0.17816 0.90115 0.76154 1.00000
  Ho1 Ho 1.00000 0.30797 0.38406 1.00000
  Ho2 Ho 0.00000 0.69203 0.61594 1.00000
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