Navigation

HEAS Data Platform · Materials Science Database

AcAlHg2

Alexandria ALEX

Alex-ID: agm005681673 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcAlHg2
Alex-ID
agm005681673
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
215.38
ų
Cell a
4.8047
Å
Cell b
4.5857
Å
Cell c
10.0407
Å
α angle
103.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlHg2
Ac
2.00 · 25.0%
Al
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.3506
eV/atom
Corrected total energy
-19.9564
eV
Raw total energy
-19.9564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
4.9418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1061_spg63

Decomposition

AcHg2 AcHg3 AcAl3Hg

Computed at

2023-07-11 18:47:12.972342

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: agm005681673).

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 agm005681673
data_agm005681673
_cell_length_a     4.80472
_cell_length_b     4.58569
_cell_length_c     10.04073
_cell_angle_alpha  103.20020
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.38198
_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 0.88836 0.77672 1.00000
  Ac2 Ac 0.75000 0.11164 0.22328 1.00000
  Al1 Al 0.75000 0.32537 0.65074 1.00000
  Al2 Al 0.25000 0.67463 0.34926 1.00000
  Hg1 Hg 0.25000 0.25118 0.50235 1.00000
  Hg2 Hg 0.75000 0.74882 0.49765 1.00000
  Hg3 Hg 0.75000 0.46044 0.92089 1.00000
  Hg4 Hg 0.25000 0.53956 0.07911 1.00000
Get direct link