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Sm3Sb3H2

Alexandria ALEX

Alex-ID: agm006356929 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm3Sb3H2
Alex-ID
agm006356929
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.82
ų
Cell a
9.7400
Å
Cell b
9.7400
Å
Cell c
5.3390
Å
α angle
81.80
°
β angle
81.80
°
γ angle
22.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sb3H2
Sm
3.00 · 37.5%
Sb
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.7359
eV/atom
Corrected total energy
-38.9040
eV
Raw total energy
-38.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
2.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Sm2Sb5 SmSb SmH3

Computed at

2024-02-24 04:07:19

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: agm006356929).

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 agm006356929
data_agm006356929
_cell_length_a     9.74004
_cell_length_b     9.74004
_cell_length_c     5.33898
_cell_angle_alpha  81.79634
_cell_angle_beta   81.79634
_cell_angle_gamma  22.13575
_cell_volume       188.82241
_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 0.32703 0.32703 0.08727 1.00000
  Sm2 Sm 0.67297 0.67297 0.91273 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.83625 0.83625 0.57766 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.16375 0.16375 0.42234 1.00000
  H1 H 0.23391 0.23391 0.88794 1.00000
  H2 H 0.76609 0.76609 0.11206 1.00000
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