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Hg4P2Br5

Alexandria ALEX

Alex-ID: agm005681576 · Space group: C2/m (#12)

Basic Information

Formula
Hg4P2Br5
Alex-ID
agm005681576
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.96
ų
Cell a
4.1478
Å
Cell b
8.8864
Å
Cell c
9.5727
Å
α angle
106.14
°
β angle
102.47
°
γ angle
90.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4P2Br5
Hg
4.00 · 36.4%
P
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-22.9163
eV
Raw total energy
-22.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_104_spg12

Decomposition

HgBr2 P HgBr

Computed at

2023-06-22 09:37:49.869444

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: agm005681576).

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 agm005681576
data_agm005681576
_cell_length_a     4.14776
_cell_length_b     8.88640
_cell_length_c     9.57272
_cell_angle_alpha  106.13662
_cell_angle_beta   102.46955
_cell_angle_gamma  90.69631
_cell_volume       329.95999
_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 0.66939 0.58837 0.33639 1.00000
  Hg2 Hg 0.01245 0.75696 0.01769 1.00000
  Hg3 Hg 0.33061 0.41163 0.66361 1.00000
  Hg4 Hg 0.98755 0.24304 0.98231 1.00000
  P1 P 0.46642 0.57487 0.92972 1.00000
  P2 P 0.53358 0.42513 0.07028 1.00000
  Br1 Br 0.16700 0.83369 0.32045 1.00000
  Br2 Br 0.83300 0.16631 0.67955 1.00000
  Br3 Br 0.18389 0.31177 0.37596 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.81611 0.68823 0.62404 1.00000
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