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Sm3Ho2In

Alexandria ALEX

Alex-ID: agm034987726 · Space group: P-1 (#2)

Basic Information

Formula
Sm3Ho2In
Alex-ID
agm034987726
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.71
ų
Cell a
6.1218
Å
Cell b
7.0453
Å
Cell c
9.2370
Å
α angle
78.55
°
β angle
76.15
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho2In
Sm
6.00 · 50.0%
Ho
4.00 · 33.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-53.6294
eV
Raw total energy
-53.6294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
16.1698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6710_spg2

Decomposition

Sm2Ho7 Sm5HoIn2 Sm

Computed at

2025-04-14 02:12:03

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: agm034987726).

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 agm034987726
data_agm034987726
_cell_length_a     6.12181
_cell_length_b     7.04533
_cell_length_c     9.23700
_cell_angle_alpha  78.54593
_cell_angle_beta   76.14893
_cell_angle_gamma  72.64770
_cell_volume       365.71082
_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
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.48470 0.17386 0.82833 1.00000
  Sm4 Sm 0.51530 0.82614 0.17167 1.00000
  Sm5 Sm 0.01692 0.66630 0.33960 1.00000
  Sm6 Sm 0.98308 0.33370 0.66040 1.00000
  Ho1 Ho 0.51064 0.66368 0.83661 1.00000
  Ho2 Ho 0.98258 0.17968 0.32724 1.00000
  Ho3 Ho 0.01742 0.82032 0.67276 1.00000
  Ho4 Ho 0.48936 0.33632 0.16339 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
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