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Sr2Cd4SnHg3

Alexandria ALEX

Alex-ID: agm004523957 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2Cd4SnHg3
Alex-ID
agm004523957
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
279.55
ų
Cell a
4.6885
Å
Cell b
4.6885
Å
Cell c
12.7173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cd4SnHg3
Sr
2.00 · 20.0%
Cd
4.00 · 40.0%
Sn
1.00 · 10.0%
Hg
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.2749
eV/atom
Corrected total energy
-14.9075
eV
Raw total energy
-14.9075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1402
eV
DOS at Fermi level
2.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

SrCd11 Sr3(CdSn)4 SrHg3 Hg

Computed at

2022-06-21 22:09:29.851500

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: agm004523957).

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 agm004523957
data_agm004523957
_cell_length_a     4.68846
_cell_length_b     4.68846
_cell_length_c     12.71729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.54681
_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
  Sr1 Sr 0.50000 0.00000 0.24974 1.00000
  Sr2 Sr 0.00000 0.50000 0.75026 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.63906 1.00000
  Cd4 Cd 0.00000 0.50000 0.36094 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.85899 1.00000
  Hg3 Hg 0.00000 0.50000 0.14101 1.00000
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