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Sm4HoIn2

Alexandria ALEX

Alex-ID: agm003449296 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm4HoIn2
Alex-ID
agm003449296
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
426.49
ų
Cell a
8.5248
Å
Cell b
6.6474
Å
Cell c
8.6175
Å
α angle
90.00
°
β angle
119.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4HoIn2
Sm
8.00 · 57.1%
Ho
2.00 · 14.3%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-60.3152
eV
Raw total energy
-60.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3804
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Sm5HoIn2 Sm3HoIn2

Computed at

2022-02-17 19:01:33.921757

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: agm003449296).

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 agm003449296
data_agm003449296
_cell_length_a     8.52481
_cell_length_b     6.64741
_cell_length_c     8.61752
_cell_angle_alpha  90.00000
_cell_angle_beta   119.15068
_cell_angle_gamma  90.00000
_cell_volume       426.48515
_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 0.55873 0.49648 0.23147 1.00000
  Sm2 Sm 0.10340 0.75000 0.88998 1.00000
  Sm3 Sm 0.89660 0.25000 0.11002 1.00000
  Sm4 Sm 0.55873 0.00352 0.23147 1.00000
  Sm5 Sm 0.04281 0.25000 0.53841 1.00000
  Sm6 Sm 0.44127 0.99648 0.76853 1.00000
  Sm7 Sm 0.44127 0.50352 0.76853 1.00000
  Sm8 Sm 0.95719 0.75000 0.46159 1.00000
  Ho1 Ho 0.25299 0.75000 0.33157 1.00000
  Ho2 Ho 0.74701 0.25000 0.66843 1.00000
  In1 In 0.81155 0.75000 0.03857 1.00000
  In2 In 0.18845 0.25000 0.96143 1.00000
  In3 In 0.32744 0.25000 0.38954 1.00000
  In4 In 0.67256 0.75000 0.61046 1.00000
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