Navigation

HEAS Data Platform · Materials Science Database

Ca2SnHg5Pb

Alexandria ALEX

Alex-ID: agm005176407 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca2SnHg5Pb
Alex-ID
agm005176407
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
531.98
ų
Cell a
9.5181
Å
Cell b
9.5181
Å
Cell c
8.9319
Å
α angle
122.20
°
β angle
122.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SnHg5Pb
Ca
4.00 · 22.2%
Sn
2.00 · 11.1%
Hg
10.00 · 55.6%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.1389
eV/atom
Corrected total energy
-29.5392
eV
Raw total energy
-29.5392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

CaHg3 CaSnHg Pb Hg

Computed at

2023-01-21 05:53:30.335206

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: agm005176407).

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 agm005176407
data_agm005176407
_cell_length_a     9.51814
_cell_length_b     9.51814
_cell_length_c     8.93186
_cell_angle_alpha  122.19614
_cell_angle_beta   122.19614
_cell_angle_gamma  90.00000
_cell_volume       531.97549
_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 0.12467 0.37533 0.00000 1.00000
  Ca2 Ca 0.62467 0.12467 1.00000 1.00000
  Ca3 Ca 0.37533 0.87533 0.00000 1.00000
  Ca4 Ca 0.87533 0.62467 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.95178 0.45178 0.28108 1.00000
  Hg2 Hg 0.67070 0.17070 0.71892 1.00000
  Hg3 Hg 0.04822 0.54822 0.71892 1.00000
  Hg4 Hg 0.17070 0.04822 0.71892 1.00000
  Hg5 Hg 0.54822 0.67070 0.71892 1.00000
  Hg6 Hg 0.82930 0.95178 0.28108 1.00000
  Hg7 Hg 0.45178 0.32930 0.28108 1.00000
  Hg8 Hg 0.32930 0.82930 0.28108 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.25000 0.50000 1.00000
  Pb2 Pb 0.75000 0.75000 0.50000 1.00000
Get direct link