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AcNiHg2

Alexandria ALEX

Alex-ID: agm005773158 · Space group: C2/c (#15)

Basic Information

Formula
AcNiHg2
Alex-ID
agm005773158
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.02
ų
Cell a
5.7427
Å
Cell b
5.7661
Å
Cell c
7.2334
Å
α angle
66.51
°
β angle
79.43
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNiHg2
Ac
2.00 · 25.0%
Ni
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-23.3908
eV
Raw total energy
-23.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
5.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2029_spg15

Decomposition

AcNi5 AcHg2 AcHg3

Computed at

2023-07-13 01:08:03.838286

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: agm005773158).

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 agm005773158
data_agm005773158
_cell_length_a     5.74275
_cell_length_b     5.76614
_cell_length_c     7.23344
_cell_angle_alpha  66.51085
_cell_angle_beta   79.42807
_cell_angle_gamma  62.59265
_cell_volume       195.01910
_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 0.25000 0.14502 0.70996 1.00000
  Ac2 Ac 0.75000 0.85498 0.29004 1.00000
  Ni1 Ni 0.25000 0.75403 0.49194 1.00000
  Ni2 Ni 0.75000 0.24597 0.50806 1.00000
  Hg1 Hg 0.59116 0.43154 0.81349 1.00000
  Hg2 Hg 0.90884 0.75497 0.81349 1.00000
  Hg3 Hg 0.40884 0.56846 0.18651 1.00000
  Hg4 Hg 0.09116 0.24503 0.18651 1.00000
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