Navigation

HEAS Data Platform · Materials Science Database

Ba6Hg2BrN

Alexandria ALEX

Alex-ID: agm004969730 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba6Hg2BrN
Alex-ID
agm004969730
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
808.19
ų
Cell a
7.9636
Å
Cell b
8.6727
Å
Cell c
11.7019
Å
α angle
90.00
°
β angle
89.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Hg2BrN
Ba
12.00 · 60.0%
Hg
4.00 · 20.0%
Br
2.00 · 10.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.6776
eV/atom
Corrected total energy
-57.3199
eV
Raw total energy
-57.3199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
18.7002
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Ba2Hg Ba2BrN

Computed at

2022-07-29 02:42:06.508901

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: agm004969730).

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 agm004969730
data_agm004969730
_cell_length_a     7.96358
_cell_length_b     8.67265
_cell_length_c     11.70188
_cell_angle_alpha  90.00000
_cell_angle_beta   89.87006
_cell_angle_gamma  90.00000
_cell_volume       808.19248
_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
  Ba1 Ba 0.28978 0.66992 0.05483 1.00000
  Ba2 Ba 0.78978 0.83008 0.55483 1.00000
  Ba3 Ba 0.71022 0.33008 0.94517 1.00000
  Ba4 Ba 0.21022 0.16992 0.44517 1.00000
  Ba5 Ba 0.33864 0.72043 0.44439 1.00000
  Ba6 Ba 0.83864 0.77957 0.94439 1.00000
  Ba7 Ba 0.66136 0.27957 0.55561 1.00000
  Ba8 Ba 0.16136 0.22043 0.05561 1.00000
  Ba9 Ba 0.88903 0.53162 0.22563 1.00000
  Ba10 Ba 0.38903 0.96838 0.72563 1.00000
  Ba11 Ba 0.11097 0.46838 0.77437 1.00000
  Ba12 Ba 0.61097 0.03162 0.27437 1.00000
  Hg1 Hg 0.03639 0.91271 0.24458 1.00000
  Hg2 Hg 0.53639 0.58729 0.74458 1.00000
  Hg3 Hg 0.96361 0.08729 0.75542 1.00000
  Hg4 Hg 0.46361 0.41271 0.25542 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
Get direct link