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SmMgBr4

Alexandria ALEX

Alex-ID: agm003750697 · Space group: P2/m (#10)

Basic Information

Formula
SmMgBr4
Alex-ID
agm003750697
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
206.10
ų
Cell a
3.7868
Å
Cell b
7.6326
Å
Cell c
7.4096
Å
α angle
105.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMgBr4
Sm
1.00 · 16.7%
Mg
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-1.5202
eV/atom
Corrected total energy
-22.1307
eV
Raw total energy
-22.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_619_spg10

Decomposition

SmBr3 MgBr2 Mg

Computed at

2022-04-18 16:08:32.939156

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: agm003750697).

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 agm003750697
data_agm003750697
_cell_length_a     3.78680
_cell_length_b     7.63261
_cell_length_c     7.40964
_cell_angle_alpha  105.77148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.09962
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.27047 0.72446 1.00000
  Br2 Br 0.00000 0.72953 0.27554 1.00000
  Br3 Br 0.50000 0.29310 0.28374 1.00000
  Br4 Br 0.50000 0.70690 0.71626 1.00000
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