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Ac6SnHg5

Alexandria ALEX

Alex-ID: agm006089253 · Space group: Immm (#71)

Basic Information

Formula
Ac6SnHg5
Alex-ID
agm006089253
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
400.82
ų
Cell a
5.7537
Å
Cell b
9.9602
Å
Cell c
9.9602
Å
α angle
120.42
°
β angle
106.76
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SnHg5
Ac
6.00 · 50.0%
Sn
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.4772
eV/atom
Corrected total energy
-36.1841
eV
Raw total energy
-36.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.0318
Total magnetisation
0.8219
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ac5Sn4 Ac3Hg4 AcHg

Computed at

2023-09-08 12:04:10.903543

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: agm006089253).

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 agm006089253
data_agm006089253
_cell_length_a     5.75366
_cell_length_b     9.96022
_cell_length_c     9.96022
_cell_angle_alpha  120.41832
_cell_angle_beta   106.76165
_cell_angle_gamma  106.76167
_cell_volume       400.81707
_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 0.24809 0.08274 0.41408 1.00000
  Ac2 Ac 0.75191 0.58592 0.91726 1.00000
  Ac3 Ac 0.74690 0.24716 0.24716 1.00000
  Ac4 Ac 0.25310 0.75284 0.75284 1.00000
  Ac5 Ac 0.24809 0.41408 0.08274 1.00000
  Ac6 Ac 0.75191 0.91726 0.58592 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.17084 0.82916 1.00000
  Hg2 Hg 0.00000 0.33316 0.66684 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 1.00000 0.66684 0.33316 1.00000
  Hg5 Hg 0.50000 0.82916 0.17084 1.00000
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