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Sr2CaHg2

Alexandria ALEX

Alex-ID: agm034172613 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2CaHg2
Alex-ID
agm034172613
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.06
ų
Cell a
11.2843
Å
Cell b
11.2843
Å
Cell c
11.2843
Å
α angle
159.81
°
β angle
159.81
°
γ angle
28.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaHg2
Sr
2.00 · 40.0%
Ca
1.00 · 20.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.4148
eV/atom
Corrected total energy
-8.1768
eV
Raw total energy
-8.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

Ca2Hg Sr4Hg3

Computed at

2025-04-13 21:32:32

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: agm034172613).

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 agm034172613
data_agm034172613
_cell_length_a     11.28431
_cell_length_b     11.28431
_cell_length_c     11.28431
_cell_angle_alpha  159.81076
_cell_angle_beta   159.81076
_cell_angle_gamma  28.70363
_cell_volume       171.06126
_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 0.82713 0.82713 0.00000 1.00000
  Sr2 Sr 0.17287 0.17287 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.58445 0.58445 0.00000 1.00000
  Hg2 Hg 0.41555 0.41555 0.00000 1.00000
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