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Ac4Hg2P

Alexandria ALEX

Alex-ID: agm005996930 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Hg2P
Alex-ID
agm005996930
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.11
ų
Cell a
4.4091
Å
Cell b
7.5667
Å
Cell c
8.3648
Å
α angle
72.74
°
β angle
74.72
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Hg2P
Ac
4.00 · 57.1%
Hg
2.00 · 28.6%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.6307
eV/atom
Corrected total energy
-26.9803
eV
Raw total energy
-26.9803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_919_spg12

Decomposition

AcHg Ac AcP

Computed at

2023-10-14 14:31:30

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: agm005996930).

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 agm005996930
data_agm005996930
_cell_length_a     4.40912
_cell_length_b     7.56675
_cell_length_c     8.36480
_cell_angle_alpha  72.74184
_cell_angle_beta   74.71905
_cell_angle_gamma  73.06128
_cell_volume       250.10857
_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
  Ac1 Ac 0.08832 0.20031 0.62305 1.00000
  Ac2 Ac 0.91168 0.79969 0.37695 1.00000
  Ac3 Ac 0.33428 0.25110 0.08035 1.00000
  Ac4 Ac 0.66572 0.74890 0.91965 1.00000
  Hg1 Hg 0.37874 0.56122 0.68131 1.00000
  Hg2 Hg 0.62126 0.43878 0.31869 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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