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Ac2Al3AgHg4

Alexandria ALEX

Alex-ID: agm004530773 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2Al3AgHg4
Alex-ID
agm004530773
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
246.21
ų
Cell a
4.7066
Å
Cell b
4.7066
Å
Cell c
11.1147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al3AgHg4
Ac
2.00 · 20.0%
Al
3.00 · 30.0%
Ag
1.00 · 10.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-26.7646
eV
Raw total energy
-26.7646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.9796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

AcHg3 AcAl3Ag Hg

Computed at

2022-06-21 00:54:09.155929

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: agm004530773).

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 agm004530773
data_agm004530773
_cell_length_a     4.70657
_cell_length_b     4.70657
_cell_length_c     11.11474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.21121
_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 0.00000 0.24865 1.00000
  Ac2 Ac 0.00000 0.50000 0.75135 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.87063 1.00000
  Al3 Al 0.00000 0.50000 0.12937 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.63535 1.00000
  Hg4 Hg 0.00000 0.50000 0.36465 1.00000
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