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Ba12Hg5N2

Alexandria ALEX

Alex-ID: agm003371985 · Space group: C2/m (#12)

Basic Information

Formula
Ba12Hg5N2
Alex-ID
agm003371985
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
850.37
ų
Cell a
8.7564
Å
Cell b
10.1777
Å
Cell c
11.0789
Å
α angle
105.69
°
β angle
90.00
°
γ angle
115.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Hg5N2
Ba
12.00 · 63.2%
Hg
5.00 · 26.3%
N
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.3410
eV/atom
Corrected total energy
-47.2616
eV
Raw total energy
-47.2616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
19.7119
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ba3Hg2 Ba2Hg Ba2N

Computed at

2022-02-07 07:27:36.637717

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: agm003371985).

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 agm003371985
data_agm003371985
_cell_length_a     8.75645
_cell_length_b     10.17767
_cell_length_c     11.07892
_cell_angle_alpha  105.69408
_cell_angle_beta   90.00000
_cell_angle_gamma  115.47895
_cell_volume       850.37371
_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 0.99824 0.99648 0.17383 1.00000
  Ba2 Ba 0.10300 0.69291 0.92147 1.00000
  Ba3 Ba 0.58991 0.69291 0.92147 1.00000
  Ba4 Ba 0.09883 0.69584 0.42896 1.00000
  Ba5 Ba 0.59701 0.69584 0.42896 1.00000
  Ba6 Ba 0.50134 0.00269 0.81737 1.00000
  Ba7 Ba 0.49866 0.99731 0.18263 1.00000
  Ba8 Ba 0.90117 0.30416 0.57104 1.00000
  Ba9 Ba 0.40299 0.30416 0.57104 1.00000
  Ba10 Ba 0.89700 0.30709 0.07853 1.00000
  Ba11 Ba 0.41009 0.30709 0.07853 1.00000
  Ba12 Ba 0.00176 0.00352 0.82617 1.00000
  Hg1 Hg 0.31089 0.62177 0.65069 1.00000
  Hg2 Hg 0.30935 0.61871 0.16359 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.69065 0.38129 0.83641 1.00000
  Hg5 Hg 0.68911 0.37823 0.34931 1.00000
  N1 N 0.77367 0.00000 0.00000 1.00000
  N2 N 0.22633 0.00000 0.00000 1.00000
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