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BaSmBr4

Alexandria ALEX

Alex-ID: agm002201559 · Space group: C2/c (#15)

Basic Information

Formula
BaSmBr4
Alex-ID
agm002201559
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
404.50
ų
Cell a
6.9297
Å
Cell b
8.4135
Å
Cell c
8.5999
Å
α angle
113.87
°
β angle
107.47
°
γ angle
102.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSmBr4
Br
8.00 · 66.7%
Ba
2.00 · 16.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.9176
eV/atom
Corrected total energy
-49.6866
eV
Raw total energy
-49.6866
eV

Electronic Structure

Indirect band gap
0.4069
eV
Direct band gap
0.4412
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

SmBr2 BaBr2

Computed at

2018-07-17 00:28:46

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: agm002201559).

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 agm002201559
data_agm002201559
_cell_length_a     6.92966
_cell_length_b     8.41353
_cell_length_c     8.59988
_cell_angle_alpha  113.86538
_cell_angle_beta   107.47014
_cell_angle_gamma  102.14391
_cell_volume       404.49608
_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
  Br1 Br 0.01284 0.22837 0.87710 1.00000
  Br2 Br 0.36419 0.64870 0.87712 1.00000
  Br3 Br 0.98716 0.77163 0.12290 1.00000
  Br4 Br 0.63581 0.35130 0.12288 1.00000
  Br5 Br 0.36111 0.94246 0.66086 1.00000
  Br6 Br 0.79965 0.71826 0.66097 1.00000
  Br7 Br 0.63889 0.05754 0.33914 1.00000
  Br8 Br 0.20035 0.28174 0.33903 1.00000
  Ba1 Ba 0.38705 0.63699 0.27385 1.00000
  Ba2 Ba 0.61295 0.36301 0.72615 1.00000
  Sm1 Sm 0.25076 0.00076 0.00151 1.00000
  Sm2 Sm 0.74924 0.99924 0.99849 1.00000
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