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Ac12Hg5N2

Alexandria ALEX

Alex-ID: agm003371990 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Hg5N2
Alex-ID
agm003371990
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
713.80
ų
Cell a
8.1490
Å
Cell b
9.8619
Å
Cell c
10.1490
Å
α angle
104.58
°
β angle
90.00
°
γ angle
114.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Hg5N2
Ac
12.00 · 63.2%
Hg
5.00 · 26.3%
N
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-73.8954
eV
Raw total energy
-73.8953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.3400
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ac3HgN AcHg Ac

Computed at

2022-02-07 07:41:06.521307

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: agm003371990).

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 agm003371990
data_agm003371990
_cell_length_a     8.14899
_cell_length_b     9.86194
_cell_length_c     10.14896
_cell_angle_alpha  104.58349
_cell_angle_beta   90.00000
_cell_angle_gamma  114.40307
_cell_volume       713.79811
_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 0.99147 0.98293 0.17386 1.00000
  Ac2 Ac 0.09555 0.69775 0.91478 1.00000
  Ac3 Ac 0.60220 0.69775 0.91478 1.00000
  Ac4 Ac 0.10093 0.70601 0.42709 1.00000
  Ac5 Ac 0.60508 0.70601 0.42709 1.00000
  Ac6 Ac 0.49953 0.99906 0.81273 1.00000
  Ac7 Ac 0.50047 0.00094 0.18727 1.00000
  Ac8 Ac 0.89907 0.29399 0.57291 1.00000
  Ac9 Ac 0.39492 0.29399 0.57291 1.00000
  Ac10 Ac 0.90445 0.30225 0.08522 1.00000
  Ac11 Ac 0.39780 0.30225 0.08522 1.00000
  Ac12 Ac 0.00853 0.01707 0.82614 1.00000
  Hg1 Hg 0.30093 0.60187 0.63892 1.00000
  Hg2 Hg 0.31163 0.62327 0.15966 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.68837 0.37673 0.84034 1.00000
  Hg5 Hg 0.69907 0.39813 0.36108 1.00000
  N1 N 0.74237 1.00000 0.00000 1.00000
  N2 N 0.25763 0.00000 0.00000 1.00000
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