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Cs2Cd3Sn4Hg

Alexandria ALEX

Alex-ID: agm004523948 · Space group: P-4m2 (#115)

Basic Information

Formula
Cs2Cd3Sn4Hg
Alex-ID
agm004523948
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
324.23
ų
Cell a
5.0688
Å
Cell b
5.0688
Å
Cell c
12.6196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd3Sn4Hg
Cs
2.00 · 20.0%
Cd
3.00 · 30.0%
Sn
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.1135
eV/atom
Corrected total energy
-21.9911
eV
Raw total energy
-21.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CsCd11 CsSn Cs2CdHg6 Cs4Cd2Sn21

Computed at

2022-06-21 03:44:25.836961

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: agm004523948).

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 agm004523948
data_agm004523948
_cell_length_a     5.06877
_cell_length_b     5.06877
_cell_length_c     12.61961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.22873
_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
  Cs1 Cs 0.50000 0.00000 0.25380 1.00000
  Cs2 Cs 0.00000 0.50000 0.74620 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.86381 1.00000
  Cd3 Cd 0.00000 0.50000 0.13619 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.62809 1.00000
  Sn4 Sn 0.00000 0.50000 0.37191 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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