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Ca2SnHg3

Alexandria ALEX

Alex-ID: agm020274097 · Space group: Cm (#8)

Basic Information

Formula
Ca2SnHg3
Alex-ID
agm020274097
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.93
ų
Cell a
6.2271
Å
Cell b
6.2271
Å
Cell c
7.5151
Å
α angle
53.05
°
β angle
126.95
°
γ angle
133.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SnHg3
Ca
2.00 · 33.3%
Sn
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.4487
eV/atom
Corrected total energy
-11.7819
eV
Raw total energy
-11.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
2.1523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

Ca2SnHg CaHg3 CaSnHg

Computed at

2025-04-13 15:18:41

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: agm020274097).

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 agm020274097
data_agm020274097
_cell_length_a     6.22710
_cell_length_b     6.22710
_cell_length_c     7.51514
_cell_angle_alpha  53.05040
_cell_angle_beta   126.94960
_cell_angle_gamma  133.47100
_cell_volume       159.92949
_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 0.53081 0.46919 0.78342 1.00000
  Ca2 Ca 0.46812 0.53188 0.21416 1.00000
  Sn1 Sn 0.16244 0.83756 0.62243 1.00000
  Hg1 Hg 0.83497 0.16503 0.36649 1.00000
  Hg2 Hg 0.83995 0.16005 0.80548 1.00000
  Hg3 Hg 0.16851 0.83149 0.20802 1.00000
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