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Sm4Ho2In

Alexandria ALEX

Alex-ID: agm005999979 · Space group: Cc (#9)

Basic Information

Formula
Sm4Ho2In
Alex-ID
agm005999979
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
434.08
ų
Cell a
6.6576
Å
Cell b
6.6576
Å
Cell c
12.1827
Å
α angle
96.94
°
β angle
96.94
°
γ angle
123.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho2In
Ho
4.00 · 28.6%
Sm
8.00 · 57.1%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-62.8579
eV
Raw total energy
-62.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.8176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

Sm2Ho7 Sm5HoIn2 Sm

Computed at

2023-10-01 19:21:47

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: agm005999979).

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 agm005999979
data_agm005999979
_cell_length_a     6.65762
_cell_length_b     6.65763
_cell_length_c     12.18267
_cell_angle_alpha  96.94123
_cell_angle_beta   96.94089
_cell_angle_gamma  123.73117
_cell_volume       434.08006
_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
  Ho1 Ho 0.52249 0.93288 0.36586 1.00000
  Ho2 Ho 0.55030 0.15509 0.63340 1.00000
  Ho3 Ho 0.18289 0.27249 0.86585 1.00000
  Ho4 Ho 0.40509 0.30029 0.13340 1.00000
  Sm1 Sm 0.04222 0.70262 0.79130 1.00000
  Sm2 Sm 0.67188 0.19074 0.92513 1.00000
  Sm3 Sm 0.91551 0.25275 0.20896 1.00000
  Sm4 Sm 0.44074 0.42188 0.42513 1.00000
  Sm5 Sm 0.98704 0.02318 0.57418 1.00000
  Sm6 Sm 0.27318 0.73704 0.07417 1.00000
  Sm7 Sm 0.95262 0.79222 0.29130 1.00000
  Sm8 Sm 0.50275 0.66551 0.70896 1.00000
  In1 In 0.02303 0.53027 0.50119 1.00000
  In2 In 0.78027 0.77303 0.00118 1.00000
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