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Sm2Ho2In3

Alexandria ALEX

Alex-ID: agm003306102 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho2In3
Alex-ID
agm003306102
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.65
ų
Cell a
3.8758
Å
Cell b
6.6057
Å
Cell c
9.0651
Å
α angle
111.72
°
β angle
89.98
°
γ angle
107.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2In3
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.2644
eV/atom
Corrected total energy
-28.7638
eV
Raw total energy
-28.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0978
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

Ho2In SmIn

Computed at

2022-02-03 16:51:28.571191

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: agm003306102).

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 agm003306102
data_agm003306102
_cell_length_a     3.87580
_cell_length_b     6.60575
_cell_length_c     9.06514
_cell_angle_alpha  111.72054
_cell_angle_beta   89.98287
_cell_angle_gamma  107.01163
_cell_volume       204.64929
_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 0.88550 0.76977 0.54822 1.00000
  Sm2 Sm 0.11450 0.23023 0.45178 1.00000
  Ho1 Ho 0.63063 0.26143 0.82235 1.00000
  Ho2 Ho 0.36937 0.73857 0.17765 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.67529 0.35129 0.20752 1.00000
  In3 In 0.32471 0.64871 0.79248 1.00000
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