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SrAlHg

Alexandria ALEX

Alex-ID: agm069080488 · Space group: Ima2 (#46)

Basic Information

Formula
SrAlHg
Alex-ID
agm069080488
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
162.50
ų
Cell a
6.2951
Å
Cell b
6.2951
Å
Cell c
6.2951
Å
α angle
135.08
°
β angle
101.42
°
γ angle
95.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlHg
Sr
2.00 · 33.3%
Al
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-13.6054
eV
Raw total energy
-13.6054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

SrAl3Hg SrHg

Computed at

2025-04-15 15:42:42

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: agm069080488).

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 agm069080488
data_agm069080488
_cell_length_a     6.29513
_cell_length_b     6.29513
_cell_length_c     6.29513
_cell_angle_alpha  135.07513
_cell_angle_beta   101.41632
_cell_angle_gamma  95.39550
_cell_volume       162.50130
_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 0.02858 0.04944 0.47915 1.00000
  Sr2 Sr 0.42971 0.95056 0.97915 1.00000
  Al1 Al 0.99067 0.32692 0.16374 1.00000
  Al2 Al 0.83682 0.67308 0.66374 1.00000
  Hg1 Hg 0.63770 0.35505 0.78266 1.00000
  Hg2 Hg 0.42761 0.64495 0.28266 1.00000
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