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Sm(Y3Ho2)2

Alexandria ALEX

Alex-ID: agm006064355 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm(Y3Ho2)2
Alex-ID
agm006064355
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
709.42
ų
Cell a
5.6839
Å
Cell b
5.6185
Å
Cell c
25.7516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y3Ho2)2
Sm
2.00 · 9.1%
Y
12.00 · 54.5%
Ho
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.1201
eV/atom
Corrected total energy
-120.9897
eV
Raw total energy
-120.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
40.4992
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_271_spg63

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2023-10-10 04:05:33

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: agm006064355).

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 agm006064355
data_agm006064355
_cell_length_a     5.68389
_cell_length_b     5.61854
_cell_length_c     25.75157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.38550
_cell_volume       709.41882
_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 0.82324 0.64649 0.25000 1.00000
  Sm2 Sm 0.17676 0.35351 0.75000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.15418 0.30836 0.31928 1.00000
  Y4 Y 0.84582 0.69164 0.68072 1.00000
  Y5 Y 0.84582 0.69164 0.81928 1.00000
  Y6 Y 0.15418 0.30836 0.18072 1.00000
  Y7 Y 0.82102 0.64205 0.39768 1.00000
  Y8 Y 0.17898 0.35795 0.60232 1.00000
  Y9 Y 0.17898 0.35795 0.89768 1.00000
  Y10 Y 0.82102 0.64205 0.10232 1.00000
  Y11 Y 0.48937 0.97873 0.25000 1.00000
  Y12 Y 0.51063 0.02127 0.75000 1.00000
  Ho1 Ho 0.83797 0.67593 0.54176 1.00000
  Ho2 Ho 0.48457 0.96914 0.12092 1.00000
  Ho3 Ho 0.16203 0.32407 0.45824 1.00000
  Ho4 Ho 0.51543 0.03086 0.87908 1.00000
  Ho5 Ho 0.83797 0.67593 0.95824 1.00000
  Ho6 Ho 0.16203 0.32407 0.04176 1.00000
  Ho7 Ho 0.51543 0.03086 0.62092 1.00000
  Ho8 Ho 0.48457 0.96914 0.37908 1.00000
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