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Sm2HoSb3

Alexandria ALEX

Alex-ID: agm017168259 · Space group: C2/m (#12)

Basic Information

Formula
Sm2HoSb3
Alex-ID
agm017168259
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.58
ų
Cell a
7.6885
Å
Cell b
7.6885
Å
Cell c
7.6800
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HoSb3
Sm
4.00 · 33.3%
Ho
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.1517
eV/atom
Corrected total energy
-66.6055
eV
Raw total energy
-66.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3081
eV
DOS at Fermi level
2.2067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4853_spg12

Decomposition

Sm2HoSb3

Computed at

2025-02-28 16:07:43

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: agm017168259).

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 agm017168259
data_agm017168259
_cell_length_a     7.68853
_cell_length_b     7.68853
_cell_length_c     7.68000
_cell_angle_alpha  80.40473
_cell_angle_beta   99.59527
_cell_angle_gamma  59.97708
_cell_volume       370.57580
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.83488 0.83488 0.50000 1.00000
  Sm4 Sm 0.16512 0.16512 0.50000 1.00000
  Ho1 Ho 0.66726 0.66726 0.00000 1.00000
  Ho2 Ho 0.33274 0.33274 0.00000 1.00000
  Sb1 Sb 0.74416 0.25584 0.24429 1.00000
  Sb2 Sb 0.25584 0.74416 0.75571 1.00000
  Sb3 Sb 0.08216 0.58094 0.24601 1.00000
  Sb4 Sb 0.41906 0.91784 0.24601 1.00000
  Sb5 Sb 0.58094 0.08216 0.75399 1.00000
  Sb6 Sb 0.91784 0.41906 0.75399 1.00000
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