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Ac2MgSnHg6

Alexandria ALEX

Alex-ID: agm004938751 · Space group: P-1 (#2)

Basic Information

Formula
Ac2MgSnHg6
Alex-ID
agm004938751
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.37
ų
Cell a
10.3369
Å
Cell b
5.7692
Å
Cell c
7.5337
Å
α angle
70.99
°
β angle
47.52
°
γ angle
93.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MgSnHg6
Ac
2.00 · 20.0%
Mg
1.00 · 10.0%
Sn
1.00 · 10.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.2730
eV/atom
Corrected total energy
-18.7101
eV
Raw total energy
-18.7101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
4.1864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_414_spg12

Decomposition

AcSnHg AcHg3 MgHg Hg

Computed at

2023-01-14 04:42:35.432293

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: agm004938751).

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 agm004938751
data_agm004938751
_cell_length_a     10.33692
_cell_length_b     5.76922
_cell_length_c     7.53366
_cell_angle_alpha  70.99331
_cell_angle_beta   47.51551
_cell_angle_gamma  93.87900
_cell_volume       285.36822
_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 0.22926 0.73342 0.54540 1.00000
  Ac2 Ac 0.77074 0.26658 0.45460 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.29849 0.79429 0.95197 1.00000
  Hg2 Hg 0.65523 0.65575 0.16798 1.00000
  Hg3 Hg 0.08565 0.24014 0.48492 1.00000
  Hg4 Hg 0.70151 0.20571 0.04803 1.00000
  Hg5 Hg 0.34477 0.34425 0.83202 1.00000
  Hg6 Hg 0.91435 0.75986 0.51508 1.00000
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