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Sm2CuBr8

Alexandria ALEX

Alex-ID: agm003514031 · Space group: C2/m (#12)

Basic Information

Formula
Sm2CuBr8
Alex-ID
agm003514031
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.70
ų
Cell a
5.7026
Å
Cell b
12.7587
Å
Cell c
12.7587
Å
α angle
29.87
°
β angle
108.85
°
γ angle
108.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CuBr8
Sm
2.00 · 18.2%
Cu
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-1.3441
eV/atom
Corrected total energy
-41.7750
eV
Raw total energy
-41.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2318
eV
DOS at Fermi level
2.3229
Total magnetisation
0.4267
μB

Additional Information

Prototype ID

AB2C8_299_spg12

Decomposition

CuBr2 SmBr3

Computed at

2022-03-15 05:33:22.356480

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: agm003514031).

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 agm003514031
data_agm003514031
_cell_length_a     5.70261
_cell_length_b     12.75867
_cell_length_c     12.75867
_cell_angle_alpha  29.86883
_cell_angle_beta   108.84571
_cell_angle_gamma  108.84571
_cell_volume       435.70373
_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 0.37714 0.16780 0.16780 1.00000
  Sm2 Sm 0.62286 0.83220 0.83220 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.77192 0.18558 0.67788 1.00000
  Br2 Br 0.22808 0.32212 0.81442 1.00000
  Br3 Br 0.88679 0.17471 0.17471 1.00000
  Br4 Br 0.11321 0.82529 0.82529 1.00000
  Br5 Br 0.77192 0.67788 0.18558 1.00000
  Br6 Br 0.22808 0.81442 0.32212 1.00000
  Br7 Br 0.55542 0.29222 0.29222 1.00000
  Br8 Br 0.44458 0.70778 0.70778 1.00000
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