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Sr5CaHg3

Alexandria ALEX

Alex-ID: agm005963966 · Space group: C2/m (#12)

Basic Information

Formula
Sr5CaHg3
Alex-ID
agm005963966
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
768.40
ų
Cell a
8.1779
Å
Cell b
8.1779
Å
Cell c
12.4967
Å
α angle
104.72
°
β angle
104.72
°
γ angle
96.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5CaHg3
Sr
10.00 · 55.6%
Ca
2.00 · 11.1%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.2478
eV/atom
Corrected total energy
-27.5256
eV
Raw total energy
-27.5256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
17.5911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_232_spg12

Decomposition

Ca3Hg Sr4Hg3 Sr

Computed at

2023-07-31 18:34:32.837915

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: agm005963966).

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 agm005963966
data_agm005963966
_cell_length_a     8.17793
_cell_length_b     8.17793
_cell_length_c     12.49669
_cell_angle_alpha  104.72111
_cell_angle_beta   104.72111
_cell_angle_gamma  96.19083
_cell_volume       768.39669
_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 0.25991 0.72595 0.32989 1.00000
  Sr2 Sr 0.26347 0.73653 1.00000 1.00000
  Sr3 Sr 0.75876 0.75876 0.08468 1.00000
  Sr4 Sr 0.76814 0.76814 0.42306 1.00000
  Sr5 Sr 0.23186 0.23186 0.57694 1.00000
  Sr6 Sr 0.24124 0.24124 0.91532 1.00000
  Sr7 Sr 0.72595 0.25991 0.32989 1.00000
  Sr8 Sr 0.73653 0.26347 0.00000 1.00000
  Sr9 Sr 0.74009 0.27405 0.67011 1.00000
  Sr10 Sr 0.27405 0.74009 0.67011 1.00000
  Ca1 Ca 0.76293 0.76293 0.75808 1.00000
  Ca2 Ca 0.23707 0.23707 0.24192 1.00000
  Hg1 Hg 0.50354 0.50354 0.83035 1.00000
  Hg2 Hg 0.00593 0.00593 0.32432 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.50000 0.50000 1.00000
  Hg5 Hg 0.49646 0.49646 0.16965 1.00000
  Hg6 Hg 0.99407 0.99407 0.67568 1.00000
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