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Sr5AcHg6

Alexandria ALEX

Alex-ID: agm065400136 · Space group: Immm (#71)

Basic Information

Formula
Sr5AcHg6
Alex-ID
agm065400136
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
387.48
ų
Cell a
9.8375
Å
Cell b
9.8375
Å
Cell c
9.8375
Å
α angle
146.52
°
β angle
131.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5AcHg6
Sr
5.00 · 41.7%
Ac
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.5016
eV/atom
Corrected total energy
-20.7407
eV
Raw total energy
-20.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

Sr5AcHg6

Computed at

2024-10-26 04:37:56.963798

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: agm065400136).

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 agm065400136
data_agm065400136
_cell_length_a     9.83755
_cell_length_b     9.83755
_cell_length_c     9.83755
_cell_angle_alpha  146.51587
_cell_angle_beta   131.88805
_cell_angle_gamma  59.88641
_cell_volume       387.48319
_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 0.66936 0.66936 0.00000 1.00000
  Sr2 Sr 0.83458 0.33458 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.16542 0.66542 0.50000 1.00000
  Sr5 Sr 0.33064 0.33064 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.08614 0.83424 0.25191 1.00000
  Hg2 Hg 0.58233 0.83424 0.74809 1.00000
  Hg3 Hg 0.25414 0.50000 0.75414 1.00000
  Hg4 Hg 0.74586 0.50000 0.24586 1.00000
  Hg5 Hg 0.41767 0.16576 0.25191 1.00000
  Hg6 Hg 0.91386 0.16576 0.74809 1.00000
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