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SmHo3In4

Alexandria ALEX

Alex-ID: agm017377613 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SmHo3In4
Alex-ID
agm017377613
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.38
ų
Cell a
8.4777
Å
Cell b
8.4777
Å
Cell c
8.4777
Å
α angle
143.59
°
β angle
143.59
°
γ angle
52.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3In4
Sm
1.00 · 12.5%
Ho
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.4441
eV/atom
Corrected total energy
-33.0905
eV
Raw total energy
-33.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
4.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

SmHo3In4

Computed at

2024-11-10 03:52:07.997124

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: agm017377613).

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 agm017377613
data_agm017377613
_cell_length_a     8.47766
_cell_length_b     8.47766
_cell_length_c     8.47766
_cell_angle_alpha  143.59281
_cell_angle_beta   143.59281
_cell_angle_gamma  52.43662
_cell_volume       213.37539
_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 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.75249 0.75249 0.00000 1.00000
  Ho3 Ho 0.24751 0.24751 0.00000 1.00000
  In1 In 0.37272 0.87272 0.50000 1.00000
  In2 In 0.62728 0.12728 0.50000 1.00000
  In3 In 0.12728 0.62728 0.50000 1.00000
  In4 In 0.87272 0.37272 0.50000 1.00000
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