Navigation

HEAS Data Platform · Materials Science Database

SmY(HoIn2)2

Alexandria ALEX

Alex-ID: agm032131150 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmY(HoIn2)2
Alex-ID
agm032131150
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
429.58
ų
Cell a
7.5430
Å
Cell b
7.5430
Å
Cell c
7.5502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY(HoIn2)2
Sm
2.00 · 12.5%
Y
2.00 · 12.5%
Ho
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4589
eV/atom
Corrected total energy
-70.1873
eV
Raw total energy
-70.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.7298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_888_spg123

Decomposition

YHo5In6 SmHo3In4 SmYIn2

Computed at

2024-11-03 06:36:03.386301

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: agm032131150).

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 agm032131150
data_agm032131150
_cell_length_a     7.54303
_cell_length_b     7.54303
_cell_length_c     7.55016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.58400
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  In1 In 0.75435 0.75435 0.24908 1.00000
  In2 In 0.75435 0.75435 0.75092 1.00000
  In3 In 0.24565 0.24565 0.24908 1.00000
  In4 In 0.24565 0.24565 0.75092 1.00000
  In5 In 0.24565 0.75435 0.24908 1.00000
  In6 In 0.75435 0.24565 0.24908 1.00000
  In7 In 0.24565 0.75435 0.75092 1.00000
  In8 In 0.75435 0.24565 0.75092 1.00000
Get direct link