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Sr6Mn2Co(BrO6)2

Alexandria ALEX

Alex-ID: agm010796563 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sr6Mn2Co(BrO6)2
Alex-ID
agm010796563
Elements
5
Sites
23
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
394.88
ų
Cell a
5.5911
Å
Cell b
5.5911
Å
Cell c
14.5862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Mn2Co(BrO6)2
Sr
6.00 · 26.1%
Mn
2.00 · 8.7%
Co
1.00 · 4.3%
Br
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-2.3444
eV/atom
Corrected total energy
-152.3656
eV
Raw total energy
-138.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
19.0429
Total magnetisation
7.0989
μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Sr4Br6O SrCoO3 Sr7Mn4O15 Sr2CoO4 Sr(BrO3)2

Computed at

2024-03-17 19:16:27.688401

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: agm010796563).

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 agm010796563
data_agm010796563
_cell_length_a     5.59110
_cell_length_b     5.59110
_cell_length_c     14.58624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.88265
_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
  Sr1 Sr 0.66667 0.33333 0.70614 1.00000
  Sr2 Sr 0.33333 0.66667 0.57971 1.00000
  Sr3 Sr 0.66667 0.33333 0.14617 1.00000
  Sr4 Sr 0.66667 0.33333 0.42029 1.00000
  Sr5 Sr 0.33333 0.66667 0.85383 1.00000
  Sr6 Sr 0.33333 0.66667 0.29386 1.00000
  Mn1 Mn 0.00000 0.00000 0.32376 1.00000
  Mn2 Mn 0.00000 0.00000 0.67624 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.66667 0.33333 0.92152 1.00000
  Br2 Br 0.33333 0.66667 0.07848 1.00000
  O1 O 0.30513 0.15257 0.57765 1.00000
  O2 O 0.69487 0.84743 0.42235 1.00000
  O3 O 0.16491 0.83509 0.73402 1.00000
  O4 O 0.67019 0.83509 0.73402 1.00000
  O5 O 0.83509 0.67019 0.26598 1.00000
  O6 O 0.32981 0.16491 0.26598 1.00000
  O7 O 0.16491 0.32981 0.73402 1.00000
  O8 O 0.84743 0.69487 0.57765 1.00000
  O9 O 0.15257 0.30513 0.42235 1.00000
  O10 O 0.83509 0.16491 0.26598 1.00000
  O11 O 0.84743 0.15257 0.57765 1.00000
  O12 O 0.15257 0.84743 0.42235 1.00000
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