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SmHo2(CdIn)2

Alexandria ALEX

Alex-ID: agm004549082 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmHo2(CdIn)2
Alex-ID
agm004549082
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.38
ų
Cell a
4.9506
Å
Cell b
4.9506
Å
Cell c
9.4141
Å
α angle
74.76
°
β angle
74.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2(CdIn)2
Sm
1.00 · 14.3%
Ho
2.00 · 28.6%
Cd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.2463
eV/atom
Corrected total energy
-22.9910
eV
Raw total energy
-22.9910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0300
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Ho2CdIn SmCdIn

Computed at

2022-06-22 01:42:27.655120

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: agm004549082).

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 agm004549082
data_agm004549082
_cell_length_a     4.95061
_cell_length_b     4.95061
_cell_length_c     9.41412
_cell_angle_alpha  74.75568
_cell_angle_beta   74.75568
_cell_angle_gamma  60.00000
_cell_volume       190.38283
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.12876 0.12876 0.61373 1.00000
  Ho2 Ho 0.87124 0.87124 0.38627 1.00000
  Cd1 Cd 0.59968 0.59968 0.20096 1.00000
  Cd2 Cd 0.40032 0.40032 0.79904 1.00000
  In1 In 0.74249 0.74249 0.77254 1.00000
  In2 In 0.25751 0.25751 0.22746 1.00000
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