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Hg3Bi5N2

Alexandria ALEX

Alex-ID: agm005606332 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hg3Bi5N2
Alex-ID
agm005606332
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
552.37
ų
Cell a
15.6462
Å
Cell b
7.9102
Å
Cell c
11.7631
Å
α angle
93.49
°
β angle
143.12
°
γ angle
114.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Bi5N2
Hg
6.00 · 30.0%
Bi
10.00 · 50.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3726
eV/atom
Formation energy
0.3148
eV/atom
Corrected total energy
-66.4886
eV
Raw total energy
-66.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1387
eV
DOS at Fermi level
6.3586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_304_spg2

Decomposition

Hg Bi HgN2

Computed at

2023-06-27 01:50:32.110160

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: agm005606332).

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 agm005606332
data_agm005606332
_cell_length_a     15.64623
_cell_length_b     7.91024
_cell_length_c     11.76306
_cell_angle_alpha  93.49208
_cell_angle_beta   143.12064
_cell_angle_gamma  114.50792
_cell_volume       552.36777
_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
  Hg1 Hg 0.52011 0.52813 0.79875 1.00000
  Hg2 Hg 0.12070 0.73828 0.56856 1.00000
  Hg3 Hg 0.47989 0.47187 0.20125 1.00000
  Hg4 Hg 0.87930 0.26172 0.43144 1.00000
  Hg5 Hg 0.55043 0.31852 0.04058 1.00000
  Hg6 Hg 0.44957 0.68148 0.95942 1.00000
  Bi1 Bi 0.57402 0.10850 0.81796 1.00000
  Bi2 Bi 0.99806 0.80031 0.13964 1.00000
  Bi3 Bi 0.42598 0.89150 0.18204 1.00000
  Bi4 Bi 0.00194 0.19969 0.86036 1.00000
  Bi5 Bi 0.93393 0.61282 0.77262 1.00000
  Bi6 Bi 0.06607 0.38718 0.22738 1.00000
  Bi7 Bi 0.98310 0.90288 0.62544 1.00000
  Bi8 Bi 0.01690 0.09712 0.37456 1.00000
  Bi9 Bi 0.41333 0.20257 0.37198 1.00000
  Bi10 Bi 0.58667 0.79743 0.62802 1.00000
  N1 N 0.92990 0.50756 0.16311 1.00000
  N2 N 0.37553 0.12648 0.52022 1.00000
  N3 N 0.07010 0.49244 0.83689 1.00000
  N4 N 0.62447 0.87352 0.47978 1.00000
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