Sr2(Cd2Hg7)3

Alexandria ALEX

Alex-ID: agm005584792 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Sr2(Cd2Hg7)3

Alex-ID

agm005584792

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

842.63

Å³

Cell a

10.6019

Cell b

10.6019

Cell c

10.6019

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2(Cd2Hg7)3

2.00 · 6.9%

6.00 · 20.7%

21.00 · 72.4%

Energy & Stability

Energy above hull

0.0989

eV/atom

Formation energy

-0.0067

eV/atom

Corrected total energy

-16.6954

Raw total energy

-16.6954

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

10.3817

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

SrCd11 SrHg3 Hg

Computed at

2023-06-09 00:56:17.079826

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: agm005584792).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005584792
data_agm005584792
_cell_length_a     10.60188
_cell_length_b     10.60189
_cell_length_c     10.60189
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99997
_cell_angle_gamma  59.99997
_cell_volume       842.62513
_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 0.75000 0.75000 0.75000 1.00000
  Sr2 Sr 0.25000 0.25000 0.25000 1.00000
  Cd1 Cd 0.27606 0.72394 0.27606 1.00000
  Cd2 Cd 0.72394 0.27606 0.27606 1.00000
  Cd3 Cd 0.72394 0.72394 0.27606 1.00000
  Cd4 Cd 0.72394 0.27606 0.72394 1.00000
  Cd5 Cd 0.27606 0.72394 0.72394 1.00000
  Cd6 Cd 0.27606 0.27606 0.72394 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.62426 0.62426 0.12721 1.00000
  Hg3 Hg 0.62426 0.62426 0.62426 1.00000
  Hg4 Hg 0.62426 0.12721 0.62426 1.00000
  Hg5 Hg 0.12721 0.62426 0.62426 1.00000
  Hg6 Hg 0.37574 0.37574 0.87279 1.00000
  Hg7 Hg 0.37574 0.37574 0.37574 1.00000
  Hg8 Hg 0.37574 0.87279 0.37574 1.00000
  Hg9 Hg 0.87279 0.37574 0.37574 1.00000
  Hg10 Hg 0.65499 1.00000 0.34501 1.00000
  Hg11 Hg 0.00000 0.65499 0.34501 1.00000
  Hg12 Hg 0.00000 0.00000 0.34501 1.00000
  Hg13 Hg 0.00000 0.65499 0.00000 1.00000
  Hg14 Hg 0.65499 1.00000 1.00000 1.00000
  Hg15 Hg 0.00000 0.00000 0.65499 1.00000
  Hg16 Hg 1.00000 0.34501 1.00000 1.00000
  Hg17 Hg 1.00000 0.34501 0.65499 1.00000
  Hg18 Hg 0.65499 0.34501 1.00000 1.00000
  Hg19 Hg 0.34501 0.00000 0.65499 1.00000
  Hg20 Hg 0.34501 0.00000 0.00000 1.00000
  Hg21 Hg 0.34501 0.65499 0.00000 1.00000

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