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As4BrNO6

Alexandria ALEX

Alex-ID: agm005246428 · Space group: P6/mmm (#191)

Basic Information

Formula
As4BrNO6
Alex-ID
agm005246428
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
247.77
ų
Cell a
5.3698
Å
Cell b
5.3698
Å
Cell c
9.9220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4BrNO6
As
4.00 · 33.3%
Br
1.00 · 8.3%
N
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5125
eV/atom
Formation energy
-0.8469
eV/atom
Corrected total energy
-68.1353
eV
Raw total energy
-63.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6222
Total magnetisation
2.1566
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

As2O3 N2 Br

Computed at

2023-05-05 07:26:51.274403

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: agm005246428).

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 agm005246428
data_agm005246428
_cell_length_a     5.36977
_cell_length_b     5.36977
_cell_length_c     9.92202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       247.76615
_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
  As1 As 0.66667 0.33333 0.79656 1.00000
  As2 As 0.33333 0.66667 0.79656 1.00000
  As3 As 0.33333 0.66667 0.20344 1.00000
  As4 As 0.66667 0.33333 0.20344 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.70193 1.00000
  O2 O 0.50000 0.00000 0.70193 1.00000
  O3 O 0.00000 0.50000 0.70193 1.00000
  O4 O 0.50000 0.50000 0.29807 1.00000
  O5 O 0.50000 0.00000 0.29807 1.00000
  O6 O 0.00000 0.50000 0.29807 1.00000
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