Navigation

HEAS Data Platform · Materials Science Database

Ac4Hg2N

Alexandria ALEX

Alex-ID: agm003449461 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac4Hg2N
Alex-ID
agm003449461
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
498.20
ų
Cell a
7.7874
Å
Cell b
7.6787
Å
Cell c
8.6670
Å
α angle
90.00
°
β angle
106.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Hg2N
Ac
8.00 · 57.1%
Hg
4.00 · 28.6%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.6150
eV/atom
Corrected total energy
-58.8255
eV
Raw total energy
-58.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.7596
Total magnetisation
0.2451
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

Ac3HgN AcHg

Computed at

2022-02-18 09:37:50.442752

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: agm003449461).

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 agm003449461
data_agm003449461
_cell_length_a     7.78742
_cell_length_b     7.67874
_cell_length_c     8.66699
_cell_angle_alpha  90.00000
_cell_angle_beta   105.99523
_cell_angle_gamma  90.00000
_cell_volume       498.20052
_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 0.47593 0.50845 0.24454 1.00000
  Ac2 Ac 0.08821 0.75000 0.91115 1.00000
  Ac3 Ac 0.91179 0.25000 0.08885 1.00000
  Ac4 Ac 0.47593 0.99155 0.24454 1.00000
  Ac5 Ac 0.91427 0.25000 0.61863 1.00000
  Ac6 Ac 0.52407 0.00845 0.75546 1.00000
  Ac7 Ac 0.52407 0.49155 0.75546 1.00000
  Ac8 Ac 0.08573 0.75000 0.38137 1.00000
  Hg1 Hg 0.73244 0.75000 0.06343 1.00000
  Hg2 Hg 0.26756 0.25000 0.93657 1.00000
  Hg3 Hg 0.26007 0.25000 0.44643 1.00000
  Hg4 Hg 0.73993 0.75000 0.55357 1.00000
  N1 N 0.25896 0.75000 0.18838 1.00000
  N2 N 0.74104 0.25000 0.81162 1.00000
Get direct link