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Sr4CdHg2

Alexandria ALEX

Alex-ID: agm096015260 · Space group: P2/m (#10)

Basic Information

Formula
Sr4CdHg2
Alex-ID
agm096015260
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
293.01
ų
Cell a
7.4809
Å
Cell b
4.6737
Å
Cell c
8.3809
Å
α angle
90.00
°
β angle
90.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CdHg2
Sr
4.00 · 57.1%
Cd
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-0.2697
eV/atom
Corrected total energy
-10.2917
eV
Raw total energy
-10.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
5.8178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Sr3Cd2 Sr4Hg3 SrCd

Computed at

2025-04-11 12:55:43

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: agm096015260).

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 agm096015260
data_agm096015260
_cell_length_a     7.48089
_cell_length_b     4.67366
_cell_length_c     8.38091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.61465
_cell_angle_gamma  90.00000
_cell_volume       293.00578
_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 0.75033 0.50000 0.18347 1.00000
  Sr2 Sr 0.75247 0.00000 0.66338 1.00000
  Sr3 Sr 0.24753 0.00000 0.33662 1.00000
  Sr4 Sr 0.24967 0.50000 0.81653 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
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