Navigation

HEAS Data Platform · Materials Science Database

Sm4YHo10

Alexandria ALEX

Alex-ID: agm005997523 · Space group: I4/m (#87)

Basic Information

Formula
Sm4YHo10
Alex-ID
agm005997523
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
535.14
ų
Cell a
6.4172
Å
Cell b
9.6792
Å
Cell c
9.6792
Å
α angle
83.69
°
β angle
70.64
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4YHo10
Sm
4.00 · 26.7%
Y
1.00 · 6.7%
Ho
10.00 · 66.7%

Energy & Stability

Energy above hull
0.5800
eV/atom
Formation energy
0.5754
eV/atom
Corrected total energy
-62.5112
eV
Raw total energy
-62.5112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8264
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

Sm2Ho7 Sm4YHo Sm3(YHo2)2

Computed at

2023-08-08 22:39:56.477406

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: agm005997523).

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 agm005997523
data_agm005997523
_cell_length_a     6.41721
_cell_length_b     9.67919
_cell_length_c     9.67920
_cell_angle_alpha  83.69108
_cell_angle_beta   70.64045
_cell_angle_gamma  70.64045
_cell_volume       535.14196
_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 0.43254 0.89726 0.23767 1.00000
  Sm2 Sm 0.67021 0.76233 0.89726 1.00000
  Sm3 Sm 0.32979 0.23767 0.10274 1.00000
  Sm4 Sm 0.56746 0.10274 0.76233 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.62202 0.42185 0.83641 1.00000
  Ho3 Ho 0.95613 0.16359 0.42185 1.00000
  Ho4 Ho 0.54156 0.83641 0.57815 1.00000
  Ho5 Ho 0.88028 0.57815 0.16359 1.00000
  Ho6 Ho 0.37798 0.57815 0.16359 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.11972 0.42185 0.83641 1.00000
  Ho9 Ho 0.45844 0.16359 0.42185 1.00000
  Ho10 Ho 0.04387 0.83641 0.57815 1.00000
Get direct link