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Sm6Sb5H

Alexandria ALEX

Alex-ID: agm003676744 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Sb5H
Alex-ID
agm003676744
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.68
ų
Cell a
7.6495
Å
Cell b
7.6312
Å
Cell c
7.6149
Å
α angle
59.93
°
β angle
80.38
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Sb5H
Sm
6.00 · 50.0%
Sb
5.00 · 41.7%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.9665
eV/atom
Corrected total energy
-63.7908
eV
Raw total energy
-63.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

SmSb Sm5Sb3 SmH2

Computed at

2022-04-09 21:40:34.764574

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: agm003676744).

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 agm003676744
data_agm003676744
_cell_length_a     7.64951
_cell_length_b     7.63119
_cell_length_c     7.61488
_cell_angle_alpha  59.92911
_cell_angle_beta   80.38409
_cell_angle_gamma  70.52650
_cell_volume       362.68202
_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 0.75167 0.08252 0.33444 1.00000
  Sm2 Sm 0.24833 0.58303 0.33444 1.00000
  Sm3 Sm 0.25583 0.25077 0.00000 1.00000
  Sm4 Sm 0.74417 0.74923 1.00000 1.00000
  Sm5 Sm 0.75167 0.41697 0.66556 1.00000
  Sm6 Sm 0.24833 0.91748 0.66556 1.00000
  Sb1 Sb 0.50000 0.16873 0.66254 1.00000
  Sb2 Sb 0.00000 0.33409 0.33183 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66591 0.66817 1.00000
  Sb5 Sb 0.50000 0.83127 0.33746 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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