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HEAS Data Platform · Materials Science Database

MgBrClO6

Alexandria ALEX

Alex-ID: agm005254301 · Space group: Cm (#8)

Basic Information

Formula
MgBrClO6
Alex-ID
agm005254301
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.03
ų
Cell a
6.3272
Å
Cell b
6.3272
Å
Cell c
4.3248
Å
α angle
72.40
°
β angle
72.40
°
γ angle
81.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBrClO6
Mg
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
-0.8771
eV/atom
Corrected total energy
-42.1643
eV
Raw total energy
-37.9506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
3.4004
Total magnetisation
3.9668
μB

Additional Information

Prototype ID

ABCD6_624_spg8

Decomposition

Mg(ClO3)2 Mg(BrO3)2

Computed at

2023-04-21 04:12:57.490981

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: agm005254301).

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 agm005254301
data_agm005254301
_cell_length_a     6.32721
_cell_length_b     6.32721
_cell_length_c     4.32476
_cell_angle_alpha  72.40141
_cell_angle_beta   72.40141
_cell_angle_gamma  81.64813
_cell_volume       157.03258
_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
  Mg1 Mg 0.99763 0.99763 0.99958 1.00000
  Br1 Br 0.69501 0.69501 0.73925 1.00000
  Cl1 Cl 0.29708 0.29708 0.29682 1.00000
  O1 O 0.21935 0.21935 0.70293 1.00000
  O2 O 0.77587 0.77587 0.29120 1.00000
  O3 O 0.78946 0.15242 0.65401 1.00000
  O4 O 0.15242 0.78946 0.65401 1.00000
  O5 O 0.21601 0.85716 0.33110 1.00000
  O6 O 0.85716 0.21601 0.33110 1.00000
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