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Sm6HoIn3

Alexandria ALEX

Alex-ID: agm006089608 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm6HoIn3
Alex-ID
agm006089608
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
605.06
ų
Cell a
5.1528
Å
Cell b
10.4676
Å
Cell c
11.2844
Å
α angle
96.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6HoIn3
Sm
12.00 · 60.0%
Ho
2.00 · 10.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-87.4692
eV
Raw total energy
-87.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
23.7241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

Sm5HoIn2 Sm2In Sm3HoIn2

Computed at

2023-09-15 16:17:57

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: agm006089608).

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 agm006089608
data_agm006089608
_cell_length_a     5.15280
_cell_length_b     10.46762
_cell_length_c     11.28439
_cell_angle_alpha  96.22438
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       605.06336
_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 0.25000 0.45491 0.09711 1.00000
  Sm2 Sm 0.75000 0.54509 0.90289 1.00000
  Sm3 Sm 0.25000 0.14438 0.21882 1.00000
  Sm4 Sm 0.75000 0.85562 0.78118 1.00000
  Sm5 Sm 0.25000 0.63458 0.68983 1.00000
  Sm6 Sm 0.75000 0.36542 0.31017 1.00000
  Sm7 Sm 0.25000 0.27284 0.51605 1.00000
  Sm8 Sm 0.75000 0.72716 0.48395 1.00000
  Sm9 Sm 0.25000 0.82516 0.28136 1.00000
  Sm10 Sm 0.75000 0.17484 0.71864 1.00000
  Sm11 Sm 0.25000 0.06563 0.90945 1.00000
  Sm12 Sm 0.75000 0.93437 0.09055 1.00000
  Ho1 Ho 0.25000 0.95166 0.59327 1.00000
  Ho2 Ho 0.75000 0.04834 0.40673 1.00000
  In1 In 0.25000 0.54719 0.39057 1.00000
  In2 In 0.75000 0.45281 0.60943 1.00000
  In3 In 0.25000 0.35704 0.80849 1.00000
  In4 In 0.75000 0.64296 0.19151 1.00000
  In5 In 0.25000 0.75283 0.97534 1.00000
  In6 In 0.75000 0.24717 0.02466 1.00000
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