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SmBH6

Alexandria ALEX

Alex-ID: agm079128732 · Space group: P2_12_12 (#18)

Basic Information

Formula
SmBH6
Alex-ID
agm079128732
Elements
3
Sites
16
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
135.80
ų
Cell a
3.8940
Å
Cell b
5.8109
Å
Cell c
6.0014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBH6
Sm
2.00 · 12.5%
B
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-68.1807
eV
Raw total energy
-68.1806
eV

Electronic Structure

Indirect band gap
1.7220
eV
Direct band gap
2.0155
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1752_spg11

Decomposition

SmH3 Sm(BH4)3

Computed at

2025-05-27 00:56:33

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: agm079128732).

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 agm079128732
data_agm079128732
_cell_length_a     3.89396
_cell_length_b     5.81094
_cell_length_c     6.00144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.79791
_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 0.63741 0.00000 1.00000
  Sm2 Sm 0.50000 0.36259 0.50000 1.00000
  B1 B 0.00000 0.90725 0.50000 1.00000
  B2 B 0.50000 0.09275 0.00000 1.00000
  H1 H 0.36323 0.21426 0.85981 1.00000
  H2 H 0.72682 0.98005 0.91258 1.00000
  H3 H 0.27318 0.98005 0.08742 1.00000
  H4 H 0.63677 0.21426 0.14019 1.00000
  H5 H 0.77318 0.01995 0.41258 1.00000
  H6 H 0.13677 0.78574 0.35981 1.00000
  H7 H 0.86323 0.78574 0.64019 1.00000
  H8 H 0.22682 0.01995 0.58742 1.00000
  H9 H 0.99455 0.40793 0.69738 1.00000
  H10 H 0.00545 0.40793 0.30262 1.00000
  H11 H 0.50545 0.59207 0.19738 1.00000
  H12 H 0.49455 0.59207 0.80262 1.00000
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