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Sm3(Ho2In)2

Alexandria ALEX

Alex-ID: agm003333264 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(Ho2In)2
Alex-ID
agm003333264
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.99
ų
Cell a
4.9430
Å
Cell b
7.6424
Å
Cell c
7.9473
Å
α angle
107.91
°
β angle
108.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Ho2In)2
Sm
3.00 · 33.3%
Ho
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-39.4578
eV
Raw total energy
-39.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Sm2Ho7 Ho2In Sm5HoIn2

Computed at

2022-01-29 15:48:51.170014

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: agm003333264).

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 agm003333264
data_agm003333264
_cell_length_a     4.94305
_cell_length_b     7.64242
_cell_length_c     7.94732
_cell_angle_alpha  107.90621
_cell_angle_beta   108.11880
_cell_angle_gamma  90.00000
_cell_volume       269.99446
_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 0.88517 0.32574 0.77035 1.00000
  Sm2 Sm 0.11483 0.67426 0.22965 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.55721 0.32904 0.11442 1.00000
  Ho2 Ho 0.77907 0.68388 0.55814 1.00000
  Ho3 Ho 0.44279 0.67096 0.88558 1.00000
  Ho4 Ho 0.22093 0.31612 0.44186 1.00000
  In1 In 0.33958 0.00024 0.67917 1.00000
  In2 In 0.66042 0.99976 0.32083 1.00000
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