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Sm2HBr3

Alexandria ALEX

Alex-ID: agm003428362 · Space group: C2/m (#12)

Basic Information

Formula
Sm2HBr3
Alex-ID
agm003428362
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.16
ų
Cell a
3.9235
Å
Cell b
9.1005
Å
Cell c
10.4662
Å
α angle
70.95
°
β angle
79.20
°
γ angle
77.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HBr3
Sm
4.00 · 33.3%
H
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-1.4191
eV/atom
Corrected total energy
-52.4396
eV
Raw total energy
-52.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
4.8693
Total magnetisation
1.8175
μB

Additional Information

Prototype ID

AB2C3_910_spg12

Decomposition

SmHBr SmBr2

Computed at

2022-02-13 08:15:53.416270

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: agm003428362).

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 agm003428362
data_agm003428362
_cell_length_a     3.92354
_cell_length_b     9.10051
_cell_length_c     10.46623
_cell_angle_alpha  70.95250
_cell_angle_beta   79.19668
_cell_angle_gamma  77.55119
_cell_volume       342.15668
_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 0.86112 0.47978 0.79799 1.00000
  Sm2 Sm 0.13888 0.52022 0.20201 1.00000
  Sm3 Sm 0.57667 0.30635 0.54031 1.00000
  Sm4 Sm 0.42333 0.69365 0.45969 1.00000
  H1 H 0.42198 0.49017 0.66588 1.00000
  H2 H 0.57802 0.50983 0.33412 1.00000
  Br1 Br 0.03924 0.16437 0.75716 1.00000
  Br2 Br 0.96076 0.83563 0.24284 1.00000
  Br3 Br 0.66383 0.68449 0.98785 1.00000
  Br4 Br 0.33617 0.31551 0.01215 1.00000
  Br5 Br 0.78394 0.81232 0.61981 1.00000
  Br6 Br 0.21606 0.18768 0.38019 1.00000
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