Navigation

HEAS Data Platform · Materials Science Database

Hg5P

Alexandria ALEX

Alex-ID: agm005546428 · Space group: C2/m (#12)

Basic Information

Formula
Hg5P
Alex-ID
agm005546428
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.90
ų
Cell a
2.7936
Å
Cell b
6.7899
Å
Cell c
9.1869
Å
α angle
62.47
°
β angle
81.25
°
γ angle
78.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5P
Hg
5.00 · 83.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
0.3159
eV/atom
Corrected total energy
-5.3191
eV
Raw total energy
-5.3191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

P Hg

Computed at

2023-05-29 07:18:30.899839

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: agm005546428).

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 agm005546428
data_agm005546428
_cell_length_a     2.79360
_cell_length_b     6.78992
_cell_length_c     9.18686
_cell_angle_alpha  62.47167
_cell_angle_beta   81.25464
_cell_angle_gamma  78.12852
_cell_volume       150.89886
_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 0.95751 0.04570 0.03927 1.00000
  Hg2 Hg 0.30549 0.99992 0.38911 1.00000
  Hg3 Hg 0.65332 0.95435 0.73901 1.00000
  Hg4 Hg 0.64292 0.52161 0.19255 1.00000
  Hg5 Hg 0.96840 0.47840 0.58479 1.00000
  P1 P 0.30569 0.50002 0.88861 1.00000
Get direct link