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SrCa3Hg4

Alexandria ALEX

Alex-ID: agm017189963 · Space group: R-3m (#166)

Basic Information

Formula
SrCa3Hg4
Alex-ID
agm017189963
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.24
ų
Cell a
9.4549
Å
Cell b
9.4549
Å
Cell c
9.4549
Å
α angle
33.41
°
β angle
33.41
°
γ angle
33.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Hg4
Sr
1.00 · 12.5%
Ca
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.5102
eV/atom
Corrected total energy
-13.2212
eV
Raw total energy
-13.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

CaHg SrHg

Computed at

2025-07-01 16:50:41

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: agm017189963).

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 agm017189963
data_agm017189963
_cell_length_a     9.45490
_cell_length_b     9.45490
_cell_length_c     9.45490
_cell_angle_alpha  33.41326
_cell_angle_beta   33.41326
_cell_angle_gamma  33.41326
_cell_volume       228.24476
_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 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.25172 0.25172 0.25172 1.00000
  Ca3 Ca 0.74828 0.74828 0.74828 1.00000
  Hg1 Hg 0.87810 0.87810 0.87810 1.00000
  Hg2 Hg 0.62737 0.62737 0.62737 1.00000
  Hg3 Hg 0.12190 0.12190 0.12190 1.00000
  Hg4 Hg 0.37263 0.37263 0.37263 1.00000
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