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Ac3(MgHg3)2

Alexandria ALEX

Alex-ID: agm003348720 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3(MgHg3)2
Alex-ID
agm003348720
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
320.72
ų
Cell a
4.8331
Å
Cell b
4.8331
Å
Cell c
14.1491
Å
α angle
99.83
°
β angle
99.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(MgHg3)2
Ac
3.00 · 27.3%
Mg
2.00 · 18.2%
Hg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.2978
eV/atom
Corrected total energy
-20.9564
eV
Raw total energy
-20.9564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

AcHg2 AcMgHg2

Computed at

2022-02-02 17:53:50.988518

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: agm003348720).

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 agm003348720
data_agm003348720
_cell_length_a     4.83307
_cell_length_b     4.83307
_cell_length_c     14.14908
_cell_angle_alpha  99.83381
_cell_angle_beta   99.83381
_cell_angle_gamma  90.00000
_cell_volume       320.71708
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.80320 0.80320 0.60640 1.00000
  Ac3 Ac 0.19680 0.19680 0.39360 1.00000
  Mg1 Mg 0.44703 0.44703 0.89407 1.00000
  Mg2 Mg 0.55297 0.55297 0.10593 1.00000
  Hg1 Hg 0.10403 0.60403 0.20807 1.00000
  Hg2 Hg 0.60403 0.10403 0.20807 1.00000
  Hg3 Hg 0.89597 0.39597 0.79193 1.00000
  Hg4 Hg 0.39597 0.89597 0.79193 1.00000
  Hg5 Hg 0.67970 0.67970 0.35940 1.00000
  Hg6 Hg 0.32030 0.32030 0.64060 1.00000
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