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Sm(HBr3)2

Alexandria ALEX

Alex-ID: agm007283209 · Space group: P-1 (#2)

Basic Information

Formula
Sm(HBr3)2
Alex-ID
agm007283209
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
648.80
ų
Cell a
7.3753
Å
Cell b
10.1124
Å
Cell c
8.9194
Å
α angle
92.85
°
β angle
95.31
°
γ angle
78.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(HBr3)2
Sm
2.00 · 11.1%
H
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.8743
eV/atom
Corrected total energy
-58.2174
eV
Raw total energy
-58.2174
eV

Electronic Structure

Indirect band gap
0.5776
eV
Direct band gap
0.6411
eV
DOS at Fermi level
-0.4066
Total magnetisation
2.0013
μB

Additional Information

Prototype ID

AB2C6_834_spg15

Decomposition

HBr SmBr3 Br

Computed at

2024-03-05 06:44:16.442715

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: agm007283209).

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 agm007283209
data_agm007283209
_cell_length_a     7.37526
_cell_length_b     10.11238
_cell_length_c     8.91938
_cell_angle_alpha  92.84575
_cell_angle_beta   95.31159
_cell_angle_gamma  78.52765
_cell_volume       648.79764
_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 0.21441 0.09760 0.92971 1.00000
  Sm2 Sm 0.78127 0.90263 0.06905 1.00000
  H1 H 0.26399 0.44649 0.82337 1.00000
  H2 H 0.20650 0.23612 0.55810 1.00000
  H3 H 0.73756 0.55302 0.17823 1.00000
  H4 H 0.79728 0.76463 0.44150 1.00000
  Br1 Br 0.23506 0.53717 0.66821 1.00000
  Br2 Br 0.36136 0.30005 0.48251 1.00000
  Br3 Br 0.77024 0.46255 0.33372 1.00000
  Br4 Br 0.64422 0.69902 0.51914 1.00000
  Br5 Br 0.97106 0.82973 0.35434 1.00000
  Br6 Br 0.70082 0.63811 0.00721 1.00000
  Br7 Br 0.02880 0.17224 0.64408 1.00000
  Br8 Br 0.29697 0.36125 0.99417 1.00000
  Br9 Br 0.10438 0.83600 0.90215 1.00000
  Br10 Br 0.44382 0.01482 0.20627 1.00000
  Br11 Br 0.89045 0.16452 0.09564 1.00000
  Br12 Br 0.55182 0.98404 0.79260 1.00000
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