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Sm2(YHo)5

Alexandria ALEX

Alex-ID: agm005647954 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(YHo)5
Alex-ID
agm005647954
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.23
ų
Cell a
5.0356
Å
Cell b
7.9596
Å
Cell c
10.6892
Å
α angle
72.67
°
β angle
76.38
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(YHo)5
Sm
2.00 · 16.7%
Y
5.00 · 41.7%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-64.3786
eV
Raw total energy
-64.3786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
17.7672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2023-06-19 13:54:22.328026

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: agm005647954).

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 agm005647954
data_agm005647954
_cell_length_a     5.03559
_cell_length_b     7.95956
_cell_length_c     10.68923
_cell_angle_alpha  72.67050
_cell_angle_beta   76.37625
_cell_angle_gamma  71.55927
_cell_volume       383.23417
_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 0.91662 0.41793 0.74884 1.00000
  Sm2 Sm 0.08338 0.58207 0.25116 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33360 0.33274 0.00007 1.00000
  Y3 Y 0.41568 0.91806 0.25057 1.00000
  Y4 Y 0.58432 0.08194 0.74943 1.00000
  Y5 Y 0.66640 0.66726 0.99993 1.00000
  Ho1 Ho 0.83232 0.83487 0.50050 1.00000
  Ho2 Ho 0.24959 0.75151 0.74930 1.00000
  Ho3 Ho 0.75041 0.24849 0.25070 1.00000
  Ho4 Ho 0.16768 0.16513 0.49950 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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