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Ca3In3Sn2Hg

Alexandria ALEX

Alex-ID: agm033720451 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ca3In3Sn2Hg
Alex-ID
agm033720451
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
249.03
ų
Cell a
7.8477
Å
Cell b
7.8477
Å
Cell c
4.6692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3In3Sn2Hg
Ca
3.00 · 33.3%
In
3.00 · 33.3%
Sn
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4569
eV/atom
Corrected total energy
-26.7941
eV
Raw total energy
-26.7941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ca3In3Sn2Hg

Computed at

2025-03-25 04:49:40

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: agm033720451).

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 agm033720451
data_agm033720451
_cell_length_a     7.84770
_cell_length_b     7.84770
_cell_length_c     4.66917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.03191
_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 0.59081 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.59081 0.50000 1.00000
  Ca3 Ca 0.40919 0.40919 0.50000 1.00000
  In1 In 0.75071 0.75071 0.00000 1.00000
  In2 In 0.00000 0.24929 0.00000 1.00000
  In3 In 0.24929 0.00000 0.00000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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