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Sr2Cd2Hg3

Alexandria ALEX

Alex-ID: agm010010642 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Cd2Hg3
Alex-ID
agm010010642
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.17
ų
Cell a
6.0576
Å
Cell b
6.0576
Å
Cell c
7.4090
Å
α angle
77.00
°
β angle
77.00
°
γ angle
50.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cd2Hg3
Sr
2.00 · 28.6%
Cd
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.3558
eV/atom
Corrected total energy
-8.7995
eV
Raw total energy
-8.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
3.0460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

SrHg2 Sr3Cd11 SrHg3

Computed at

2024-04-06 15:02:28

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: agm010010642).

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 agm010010642
data_agm010010642
_cell_length_a     6.05755
_cell_length_b     6.05755
_cell_length_c     7.40901
_cell_angle_alpha  76.99569
_cell_angle_beta   76.99569
_cell_angle_gamma  50.49581
_cell_volume       203.17008
_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 0.63112 0.63112 0.71600 1.00000
  Sr2 Sr 0.36888 0.36888 0.28400 1.00000
  Cd1 Cd 0.10413 0.10413 0.08478 1.00000
  Cd2 Cd 0.89587 0.89587 0.91522 1.00000
  Hg1 Hg 0.31776 0.31776 0.75221 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.68224 0.68224 0.24779 1.00000
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