Navigation

HEAS Data Platform · Materials Science Database

Ac4AlHgI2

Alexandria ALEX

Alex-ID: agm004844286 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4AlHgI2
Alex-ID
agm004844286
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
311.58
ų
Cell a
4.7317
Å
Cell b
8.3153
Å
Cell c
8.3623
Å
α angle
108.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AlHgI2
Ac
4.00 · 50.0%
Al
1.00 · 12.5%
Hg
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.6132
eV/atom
Corrected total energy
-28.5461
eV
Raw total energy
-28.5461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac2Al2I AcI3 Ac AcHg

Computed at

2022-07-12 08:58:26.463708

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: agm004844286).

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 agm004844286
data_agm004844286
_cell_length_a     4.73174
_cell_length_b     8.31529
_cell_length_c     8.36234
_cell_angle_alpha  108.74168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.57697
_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 0.50000 0.24333 0.21970 1.00000
  Ac2 Ac 0.50000 0.75667 0.78030 1.00000
  Ac3 Ac 0.00000 0.26429 0.78019 1.00000
  Ac4 Ac 0.00000 0.73571 0.21981 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
Get direct link