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Ba3HgN

Alexandria ALEX

Alex-ID: agm005778176 · Space group: C2/m (#12)

Basic Information

Formula
Ba3HgN
Alex-ID
agm005778176
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.27
ų
Cell a
7.7011
Å
Cell b
4.6969
Å
Cell c
12.1243
Å
α angle
101.15
°
β angle
111.09
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3HgN
Ba
6.00 · 60.0%
Hg
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.4387
eV/atom
Corrected total energy
-32.5504
eV
Raw total energy
-32.5504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
7.7900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1613_spg12

Decomposition

Ba2N BaHg

Computed at

2023-07-08 01:41:56.205346

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: agm005778176).

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 agm005778176
data_agm005778176
_cell_length_a     7.70113
_cell_length_b     4.69693
_cell_length_c     12.12431
_cell_angle_alpha  101.14948
_cell_angle_beta   111.08743
_cell_angle_gamma  90.04926
_cell_volume       400.27488
_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 0.79966 0.05602 0.11220 1.00000
  Ba2 Ba 0.20034 0.94398 0.88780 1.00000
  Ba3 Ba 0.96369 0.30387 0.60826 1.00000
  Ba4 Ba 0.03631 0.69613 0.39174 1.00000
  Ba5 Ba 0.50509 0.15650 0.31209 1.00000
  Ba6 Ba 0.49491 0.84350 0.68791 1.00000
  Hg1 Hg 0.18653 0.55731 0.11486 1.00000
  Hg2 Hg 0.81347 0.44269 0.88514 1.00000
  N1 N 0.15145 0.82818 0.65641 1.00000
  N2 N 0.84855 0.17182 0.34359 1.00000
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