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HgB

Alexandria ALEX

Alex-ID: agm004467973 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
HgB
Alex-ID
agm004467973
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
330.36
ų
Cell a
10.1864
Å
Cell b
10.1864
Å
Cell c
3.1838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgB
Hg
8.00 · 50.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5088
eV/atom
Formation energy
0.5088
eV/atom
Corrected total energy
-48.1657
eV
Raw total energy
-48.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
3.4617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2176_spg139

Decomposition

B Hg

Computed at

2022-05-29 12:54:24.201431

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: agm004467973).

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 agm004467973
data_agm004467973
_cell_length_a     10.18640
_cell_length_b     10.18640
_cell_length_c     3.18383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.36274
_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 0.72946 0.50000 0.00000 1.00000
  Hg2 Hg 0.27054 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.27054 0.00000 1.00000
  Hg4 Hg 0.50000 0.72946 0.00000 1.00000
  Hg5 Hg 0.22946 0.00000 0.50000 1.00000
  Hg6 Hg 0.77054 0.00000 0.50000 1.00000
  Hg7 Hg 0.00000 0.77054 0.50000 1.00000
  Hg8 Hg 0.00000 0.22946 0.50000 1.00000
  B1 B 0.26541 0.26541 0.00000 1.00000
  B2 B 0.26541 0.73459 0.00000 1.00000
  B3 B 0.73459 0.26541 0.00000 1.00000
  B4 B 0.73459 0.73459 0.00000 1.00000
  B5 B 0.76541 0.76541 0.50000 1.00000
  B6 B 0.76541 0.23459 0.50000 1.00000
  B7 B 0.23459 0.76541 0.50000 1.00000
  B8 B 0.23459 0.23459 0.50000 1.00000
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