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Ca8SnHg4

Alexandria ALEX

Alex-ID: agm097679302 · Space group: Pm (#6)

Basic Information

Formula
Ca8SnHg4
Alex-ID
agm097679302
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
431.09
ų
Cell a
4.5307
Å
Cell b
9.3087
Å
Cell c
11.9213
Å
α angle
59.03
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8SnHg4
Ca
8.00 · 61.5%
Sn
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.3389
eV/atom
Corrected total energy
-25.8692
eV
Raw total energy
-25.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
10.3713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1707_spg6

Decomposition

Ca3Hg2 Ca2Sn

Computed at

2025-06-02 19:48:22

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: agm097679302).

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 agm097679302
data_agm097679302
_cell_length_a     4.53071
_cell_length_b     9.30871
_cell_length_c     11.92129
_cell_angle_alpha  59.02705
_cell_angle_beta   90.01216
_cell_angle_gamma  89.99454
_cell_volume       431.09035
_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
  Ca1 Ca 0.42305 0.35802 0.06247 1.00000
  Ca2 Ca 0.42320 0.57712 0.27264 1.00000
  Ca3 Ca 0.42305 0.65963 0.62293 1.00000
  Ca4 Ca 0.92306 0.99326 0.57795 1.00000
  Ca5 Ca 0.92308 0.94398 0.27662 1.00000
  Ca6 Ca 0.42305 0.26888 0.60749 1.00000
  Ca7 Ca 0.92310 0.25107 0.85626 1.00000
  Ca8 Ca 0.42311 0.83045 0.88111 1.00000
  Sn1 Sn 0.42303 0.02101 0.05083 1.00000
  Hg1 Hg 0.92317 0.78803 0.07839 1.00000
  Hg2 Hg 0.92307 0.61202 0.84189 1.00000
  Hg3 Hg 0.92303 0.53984 0.49755 1.00000
  Hg4 Hg 0.42300 0.15668 0.37387 1.00000
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