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AcYHg4

Alexandria ALEX

Alex-ID: agm005777869 · Space group: Pmmm (#47)

Basic Information

Formula
AcYHg4
Alex-ID
agm005777869
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
162.11
ų
Cell a
3.6460
Å
Cell b
5.0852
Å
Cell c
8.7434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYHg4
Ac
1.00 · 16.7%
Y
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-14.2301
eV
Raw total energy
-14.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
4.8039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2618_spg47

Decomposition

Y3Hg5 AcHg2 AcHg3

Computed at

2023-07-31 15:19:35.407112

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: agm005777869).

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 agm005777869
data_agm005777869
_cell_length_a     3.64598
_cell_length_b     5.08520
_cell_length_c     8.74345
_cell_angle_alpha  90.00110
_cell_angle_beta   89.99942
_cell_angle_gamma  90.00024
_cell_volume       162.10839
_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 0.99859 0.99729 0.49814 1.00000
  Y1 Y 0.99858 0.49729 0.99814 1.00000
  Hg1 Hg 0.49857 0.99727 0.15870 1.00000
  Hg2 Hg 0.49849 0.99731 0.83758 1.00000
  Hg3 Hg 0.49867 0.49730 0.67494 1.00000
  Hg4 Hg 0.49861 0.49728 0.32133 1.00000
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