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Na2Ca(SnHg)2

Alexandria ALEX

Alex-ID: agm012899657 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Ca(SnHg)2
Alex-ID
agm012899657
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.11
ų
Cell a
9.5383
Å
Cell b
9.5383
Å
Cell c
9.5383
Å
α angle
30.33
°
β angle
30.33
°
γ angle
30.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca(SnHg)2
Na
2.00 · 28.6%
Ca
1.00 · 14.3%
Sn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-15.5111
eV
Raw total energy
-15.5111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2665
eV
DOS at Fermi level
4.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

CaSnHg Na10CaSn12 NaHg

Computed at

2025-06-25 04:45:21

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: agm012899657).

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 agm012899657
data_agm012899657
_cell_length_a     9.53830
_cell_length_b     9.53830
_cell_length_c     9.53830
_cell_angle_alpha  30.33014
_cell_angle_beta   30.33014
_cell_angle_gamma  30.33014
_cell_volume       196.11213
_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
  Na1 Na 0.13375 0.13375 0.13375 1.00000
  Na2 Na 0.86625 0.86625 0.86625 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.74270 0.74270 0.74270 1.00000
  Sn2 Sn 0.25730 0.25730 0.25730 1.00000
  Hg1 Hg 0.61104 0.61104 0.61104 1.00000
  Hg2 Hg 0.38896 0.38896 0.38896 1.00000
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