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SmHoIn2

Alexandria ALEX

Alex-ID: agm034792396 · Space group: Pm-3m (#221)

Basic Information

Formula
SmHoIn2
Alex-ID
agm034792396
Elements
3
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
434.75
ų
Cell a
7.5755
Å
Cell b
7.5755
Å
Cell c
7.5755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoIn2
Sm
4.00 · 25.0%
Ho
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4573
eV/atom
Corrected total energy
-66.6826
eV
Raw total energy
-66.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12260_spg221

Decomposition

SmHoIn2

Computed at

2024-11-01 22:57:32.812302

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: agm034792396).

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 agm034792396
data_agm034792396
_cell_length_a     7.57552
_cell_length_b     7.57552
_cell_length_c     7.57552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.74838
_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 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  In1 In 0.74554 0.74554 0.74554 1.00000
  In2 In 0.74554 0.25446 0.74554 1.00000
  In3 In 0.25446 0.74554 0.25446 1.00000
  In4 In 0.25446 0.25446 0.25446 1.00000
  In5 In 0.25446 0.74554 0.74554 1.00000
  In6 In 0.74554 0.74554 0.25446 1.00000
  In7 In 0.25446 0.25446 0.74554 1.00000
  In8 In 0.74554 0.25446 0.25446 1.00000
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