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Ac2SnHg3

Alexandria ALEX

Alex-ID: agm005635682 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2SnHg3
Alex-ID
agm005635682
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
363.01
ų
Cell a
6.5080
Å
Cell b
6.5080
Å
Cell c
10.1527
Å
α angle
113.03
°
β angle
113.03
°
γ angle
77.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SnHg3
Ac
4.00 · 33.3%
Sn
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.4882
eV/atom
Corrected total energy
-32.4638
eV
Raw total energy
-32.4638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
8.0086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

AcHg2 AcSnHg

Computed at

2023-08-25 01:45:08.839210

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: agm005635682).

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 agm005635682
data_agm005635682
_cell_length_a     6.50798
_cell_length_b     6.50798
_cell_length_c     10.15271
_cell_angle_alpha  113.03333
_cell_angle_beta   113.03333
_cell_angle_gamma  77.24489
_cell_volume       363.01100
_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 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75771 0.24229 1.00000 1.00000
  Ac3 Ac 0.25000 0.75000 0.50000 1.00000
  Ac4 Ac 0.24229 0.75771 0.00000 1.00000
  Sn1 Sn 0.66566 0.66566 0.33131 1.00000
  Sn2 Sn 0.33434 0.33434 0.66869 1.00000
  Hg1 Hg 0.83176 0.83176 0.16506 1.00000
  Hg2 Hg 0.66671 0.66671 0.83494 1.00000
  Hg3 Hg 0.16824 0.16824 0.83494 1.00000
  Hg4 Hg 0.33329 0.33329 0.16506 1.00000
  Hg5 Hg 0.16624 0.16624 0.33248 1.00000
  Hg6 Hg 0.83376 0.83376 0.66752 1.00000
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