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Ac3Hg2Au7

Alexandria ALEX

Alex-ID: agm003350871 · Space group: P2/m (#10)

Basic Information

Formula
Ac3Hg2Au7
Alex-ID
agm003350871
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
316.95
ų
Cell a
4.7282
Å
Cell b
5.4208
Å
Cell c
12.3754
Å
α angle
87.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Hg2Au7
Ac
3.00 · 25.0%
Hg
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.5731
eV/atom
Corrected total energy
-42.8656
eV
Raw total energy
-42.8656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
5.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

AcAu2 AcAu3 Hg

Computed at

2022-02-02 20:45:22.174962

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: agm003350871).

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 agm003350871
data_agm003350871
_cell_length_a     4.72816
_cell_length_b     5.42080
_cell_length_c     12.37539
_cell_angle_alpha  87.77669
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.94724
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.07226 0.32127 1.00000
  Ac3 Ac 0.00000 0.92774 0.67873 1.00000
  Hg1 Hg 0.50000 0.52662 0.29307 1.00000
  Hg2 Hg 0.50000 0.47338 0.70693 1.00000
  Au1 Au 0.50000 0.75195 0.50168 1.00000
  Au2 Au 0.50000 0.24805 0.49832 1.00000
  Au3 Au 0.00000 0.60860 0.16772 1.00000
  Au4 Au 0.00000 0.00000 0.00000 1.00000
  Au5 Au 0.00000 0.39140 0.83228 1.00000
  Au6 Au 0.50000 0.00264 0.85213 1.00000
  Au7 Au 0.50000 0.99736 0.14787 1.00000
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