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Hg3P2

Alexandria ALEX

Alex-ID: agm070906435 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Hg3P2
Alex-ID
agm070906435
Elements
2
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
875.78
ų
Cell a
9.5675
Å
Cell b
9.5675
Å
Cell c
9.5675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3P2
Hg
12.00 · 60.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2176
eV/atom
Formation energy
0.2176
eV/atom
Corrected total energy
-43.2589
eV
Raw total energy
-43.2589
eV

Electronic Structure

Indirect band gap
0.5708
eV
Direct band gap
0.7037
eV
DOS at Fermi level
-0.1095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4345_spg212

Decomposition

P Hg

Computed at

2024-08-07 05:51:32.639780

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: agm070906435).

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 agm070906435
data_agm070906435
_cell_length_a     9.56748
_cell_length_b     9.56748
_cell_length_c     9.56748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       875.77515
_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 0.12500 0.74222 0.50778 1.00000
  Hg2 Hg 0.37500 0.25778 0.00778 1.00000
  Hg3 Hg 0.87500 0.24222 0.99222 1.00000
  Hg4 Hg 0.62500 0.75778 0.49222 1.00000
  Hg5 Hg 0.50778 0.12500 0.74222 1.00000
  Hg6 Hg 0.00778 0.37500 0.25778 1.00000
  Hg7 Hg 0.99222 0.87500 0.24222 1.00000
  Hg8 Hg 0.49222 0.62500 0.75778 1.00000
  Hg9 Hg 0.74222 0.50778 0.12500 1.00000
  Hg10 Hg 0.25778 0.00778 0.37500 1.00000
  Hg11 Hg 0.24222 0.99222 0.87500 1.00000
  Hg12 Hg 0.75778 0.49222 0.62500 1.00000
  P1 P 0.05931 0.05931 0.05931 1.00000
  P2 P 0.44069 0.94069 0.55931 1.00000
  P3 P 0.94069 0.55931 0.44069 1.00000
  P4 P 0.55931 0.44069 0.94069 1.00000
  P5 P 0.30931 0.80931 0.69069 1.00000
  P6 P 0.19069 0.19069 0.19069 1.00000
  P7 P 0.80931 0.69069 0.30931 1.00000
  P8 P 0.69069 0.30931 0.80931 1.00000
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