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Sr3CaHg8

Alexandria ALEX

Alex-ID: agm016976591 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3CaHg8
Alex-ID
agm016976591
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
345.15
ų
Cell a
7.7330
Å
Cell b
5.0643
Å
Cell c
9.6469
Å
α angle
90.00
°
β angle
113.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaHg8
Sr
3.00 · 25.0%
Ca
1.00 · 8.3%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.4372
eV/atom
Corrected total energy
-15.2048
eV
Raw total energy
-15.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
8.1779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_578_spg12

Decomposition

Ca3Hg4 CaHg3 SrHg2

Computed at

2024-12-08 04:47:19

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: agm016976591).

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 agm016976591
data_agm016976591
_cell_length_a     7.73303
_cell_length_b     5.06433
_cell_length_c     9.64692
_cell_angle_alpha  90.00000
_cell_angle_beta   113.99492
_cell_angle_gamma  90.00000
_cell_volume       345.14990
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.23581 0.50000 0.47151 1.00000
  Sr3 Sr 0.76419 0.50000 0.52849 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.63528 0.50000 0.83500 1.00000
  Hg2 Hg 0.56092 0.00000 0.66735 1.00000
  Hg3 Hg 0.36472 0.50000 0.16500 1.00000
  Hg4 Hg 0.89324 0.00000 0.33235 1.00000
  Hg5 Hg 0.80143 0.50000 0.16465 1.00000
  Hg6 Hg 0.43908 0.00000 0.33265 1.00000
  Hg7 Hg 0.10676 0.00000 0.66765 1.00000
  Hg8 Hg 0.19857 0.50000 0.83535 1.00000
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