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Sm7(BrO6)3

Alexandria ALEX

Alex-ID: agm006229225 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Sm7(BrO6)3
Alex-ID
agm006229225
Elements
3
Sites
56
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
900.63
ų
Cell a
15.6249
Å
Cell b
15.6249
Å
Cell c
4.2597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7(BrO6)3
Sm
14.00 · 25.0%
Br
6.00 · 10.7%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.3768
eV/atom
Formation energy
-2.2121
eV/atom
Corrected total energy
-378.5399
eV
Raw total energy
-353.2575
eV

Electronic Structure

Indirect band gap
0.3079
eV
Direct band gap
0.3079
eV
DOS at Fermi level
-0.1625
Total magnetisation
11.9895
μB

Additional Information

Prototype ID

A3B7C18_3_spg176

Decomposition

Sm(BrO3)3 Br2O SmO2

Computed at

2024-10-29 07:32:56

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: agm006229225).

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 agm006229225
data_agm006229225
_cell_length_a     15.62492
_cell_length_b     15.62492
_cell_length_c     4.25971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       900.62982
_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 0.65627 0.54011 0.75000 1.00000
  Sm2 Sm 0.34373 0.45989 0.25000 1.00000
  Sm3 Sm 0.88384 0.34373 0.75000 1.00000
  Sm4 Sm 0.11616 0.65627 0.25000 1.00000
  Sm5 Sm 0.45989 0.11616 0.75000 1.00000
  Sm6 Sm 0.54011 0.88384 0.25000 1.00000
  Sm7 Sm 0.73832 0.88009 0.75000 1.00000
  Sm8 Sm 0.26168 0.11991 0.25000 1.00000
  Sm9 Sm 0.14176 0.26168 0.75000 1.00000
  Sm10 Sm 0.85824 0.73832 0.25000 1.00000
  Sm11 Sm 0.11991 0.85824 0.75000 1.00000
  Sm12 Sm 0.88009 0.14176 0.25000 1.00000
  Sm13 Sm 0.33333 0.66667 0.75000 1.00000
  Sm14 Sm 0.66667 0.33333 0.25000 1.00000
  Br1 Br 0.93825 0.55541 0.75000 1.00000
  Br2 Br 0.06175 0.44459 0.25000 1.00000
  Br3 Br 0.61716 0.06175 0.75000 1.00000
  Br4 Br 0.38284 0.93825 0.25000 1.00000
  Br5 Br 0.44459 0.38284 0.75000 1.00000
  Br6 Br 0.55541 0.61716 0.25000 1.00000
  O1 O 0.47351 0.83412 0.75000 1.00000
  O2 O 0.52649 0.16588 0.25000 1.00000
  O3 O 0.36060 0.52649 0.75000 1.00000
  O4 O 0.63940 0.47351 0.25000 1.00000
  O5 O 0.16588 0.63940 0.75000 1.00000
  O6 O 0.83412 0.36060 0.25000 1.00000
  O7 O 0.76096 0.71484 0.75000 1.00000
  O8 O 0.23904 0.28516 0.25000 1.00000
  O9 O 0.95388 0.23904 0.75000 1.00000
  O10 O 0.04612 0.76096 0.25000 1.00000
  O11 O 0.28516 0.04612 0.75000 1.00000
  O12 O 0.71484 0.95388 0.25000 1.00000
  O13 O 0.84860 0.81297 0.75000 1.00000
  O14 O 0.15140 0.18703 0.25000 1.00000
  O15 O 0.96438 0.15140 0.75000 1.00000
  O16 O 0.03562 0.84860 0.25000 1.00000
  O17 O 0.18703 0.03562 0.75000 1.00000
  O18 O 0.81297 0.96438 0.25000 1.00000
  O19 O 0.56136 0.82014 0.75000 1.00000
  O20 O 0.43864 0.17986 0.25000 1.00000
  O21 O 0.25878 0.43864 0.75000 1.00000
  O22 O 0.74122 0.56136 0.25000 1.00000
  O23 O 0.17986 0.74122 0.75000 1.00000
  O24 O 0.82014 0.25878 0.25000 1.00000
  O25 O 0.93984 0.74117 0.75000 1.00000
  O26 O 0.06016 0.25883 0.25000 1.00000
  O27 O 0.80133 0.06016 0.75000 1.00000
  O28 O 0.19867 0.93984 0.25000 1.00000
  O29 O 0.25883 0.19867 0.75000 1.00000
  O30 O 0.74117 0.80133 0.25000 1.00000
  O31 O 0.72239 0.42894 0.75000 1.00000
  O32 O 0.27761 0.57106 0.25000 1.00000
  O33 O 0.70656 0.27761 0.75000 1.00000
  O34 O 0.29344 0.72239 0.25000 1.00000
  O35 O 0.57106 0.29344 0.75000 1.00000
  O36 O 0.42894 0.70656 0.25000 1.00000
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