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Sm5Sb5H2

Alexandria ALEX

Alex-ID: agm003374071 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Sb5H2
Alex-ID
agm003374071
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.29
ų
Cell a
4.2737
Å
Cell b
7.7401
Å
Cell c
12.0709
Å
α angle
119.85
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Sb5H2
Sm
5.00 · 41.7%
Sb
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2449
eV/atom
Formation energy
-0.7559
eV/atom
Corrected total energy
-59.7793
eV
Raw total energy
-59.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
4.0532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Sm2Sb5 SmSb SmH3

Computed at

2022-02-08 17:55:32.724570

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: agm003374071).

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 agm003374071
data_agm003374071
_cell_length_a     4.27368
_cell_length_b     7.74013
_cell_length_c     12.07086
_cell_angle_alpha  119.85303
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02598
_cell_volume       328.29397
_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 0.09870 0.19740 0.41123 1.00000
  Sm2 Sm 0.67933 0.35865 0.77887 1.00000
  Sm3 Sm 0.32067 0.64135 0.22113 1.00000
  Sm4 Sm 0.90130 0.80260 0.58877 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.65930 0.31860 0.03052 1.00000
  Sb3 Sb 0.68906 0.37811 0.29988 1.00000
  Sb4 Sb 0.31094 0.62189 0.70012 1.00000
  Sb5 Sb 0.34070 0.68140 0.96948 1.00000
  H1 H 0.08009 0.16018 0.75154 1.00000
  H2 H 0.91991 0.83982 0.24846 1.00000
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