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Sm7ZnBr12

Alexandria ALEX

Alex-ID: agm005803863 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm7ZnBr12
Alex-ID
agm005803863
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
662.56
ų
Cell a
9.3687
Å
Cell b
9.3687
Å
Cell c
9.3687
Å
α angle
108.13
°
β angle
108.13
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7ZnBr12
Sm
7.00 · 35.0%
Zn
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.5411
eV/atom
Corrected total energy
-85.2401
eV
Raw total energy
-85.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Sm2Br5 Sm3ZnBr3 SmBr2

Computed at

2023-07-16 15:44:17.703406

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: agm005803863).

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 agm005803863
data_agm005803863
_cell_length_a     9.36867
_cell_length_b     9.36867
_cell_length_c     9.36867
_cell_angle_alpha  108.13097
_cell_angle_beta   108.13096
_cell_angle_gamma  108.13097
_cell_volume       662.56261
_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 0.95899 0.66823 0.88321 1.00000
  Sm2 Sm 0.33177 0.11679 0.04101 1.00000
  Sm3 Sm 0.11679 0.04101 0.33177 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.88321 0.95899 0.66823 1.00000
  Sm6 Sm 0.66823 0.88321 0.95899 1.00000
  Sm7 Sm 0.04101 0.33177 0.11679 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92325 0.30906 0.77495 1.00000
  Br2 Br 0.69094 0.22505 0.07675 1.00000
  Br3 Br 0.47720 0.16018 0.39396 1.00000
  Br4 Br 0.83982 0.60604 0.52280 1.00000
  Br5 Br 0.22505 0.07675 0.69094 1.00000
  Br6 Br 0.60604 0.52280 0.83982 1.00000
  Br7 Br 0.39396 0.47720 0.16018 1.00000
  Br8 Br 0.77495 0.92325 0.30906 1.00000
  Br9 Br 0.16018 0.39396 0.47720 1.00000
  Br10 Br 0.52280 0.83982 0.60604 1.00000
  Br11 Br 0.30906 0.77495 0.92325 1.00000
  Br12 Br 0.07675 0.69094 0.22505 1.00000
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