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Ca3SnHg3

Alexandria ALEX

Alex-ID: agm005991301 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3SnHg3
Alex-ID
agm005991301
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
401.56
ų
Cell a
7.4596
Å
Cell b
7.4596
Å
Cell c
7.2172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3SnHg3
Ca
6.00 · 42.9%
Sn
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.3983
eV/atom
Corrected total energy
-27.7597
eV
Raw total energy
-27.7597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
7.2904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ca2SnHg Ca3Hg4 CaHg3

Computed at

2023-08-04 18:33:30.050097

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: agm005991301).

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 agm005991301
data_agm005991301
_cell_length_a     7.45956
_cell_length_b     7.45957
_cell_length_c     7.21723
_cell_angle_alpha  90.00222
_cell_angle_beta   90.00221
_cell_angle_gamma  90.81204
_cell_volume       401.56311
_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 0.00005 0.00005 0.75204 1.00000
  Ca2 Ca 0.49955 0.00049 0.24522 1.00000
  Ca3 Ca 0.00049 0.49955 0.24522 1.00000
  Ca4 Ca 0.50045 0.99951 0.75478 1.00000
  Ca5 Ca 0.99951 0.50045 0.75478 1.00000
  Ca6 Ca 0.99995 0.99995 0.24796 1.00000
  Sn1 Sn 0.26546 0.26547 0.99917 1.00000
  Sn2 Sn 0.73454 0.73453 0.00083 1.00000
  Hg1 Hg 0.28501 0.28501 0.50130 1.00000
  Hg2 Hg 0.28392 0.71608 0.50000 1.00000
  Hg3 Hg 0.71608 0.28392 0.50000 1.00000
  Hg4 Hg 0.32184 0.67816 0.00000 1.00000
  Hg5 Hg 0.67816 0.32184 1.00000 1.00000
  Hg6 Hg 0.71499 0.71499 0.49870 1.00000
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