Navigation

HEAS Data Platform · Materials Science Database

AcZnHg2

Alexandria ALEX

Alex-ID: agm005680971 · Space group: Cmcm (#63)

Basic Information

Formula
AcZnHg2
Alex-ID
agm005680971
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.53
ų
Cell a
4.8366
Å
Cell b
4.3116
Å
Cell c
10.4173
Å
α angle
101.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnHg2
Ac
2.00 · 25.0%
Zn
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-14.7554
eV
Raw total energy
-14.7554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

AcHg2 AcZn4 AcHg3

Computed at

2023-07-13 18:28:24.534453

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: agm005680971).

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 agm005680971
data_agm005680971
_cell_length_a     4.83665
_cell_length_b     4.31155
_cell_length_c     10.41730
_cell_angle_alpha  101.94321
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.53437
_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 0.89054 0.78109 1.00000
  Ac2 Ac 0.75000 0.10946 0.21891 1.00000
  Zn1 Zn 0.75000 0.33023 0.66046 1.00000
  Zn2 Zn 0.25000 0.66977 0.33954 1.00000
  Hg1 Hg 0.25000 0.25454 0.50908 1.00000
  Hg2 Hg 0.75000 0.74546 0.49092 1.00000
  Hg3 Hg 0.75000 0.46160 0.92321 1.00000
  Hg4 Hg 0.25000 0.53840 0.07679 1.00000
Get direct link