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Sr6Hg

Alexandria ALEX

Alex-ID: agm089463551 · Space group: P-1 (#2)

Basic Information

Formula
Sr6Hg
Alex-ID
agm089463551
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
693.93
ų
Cell a
7.3778
Å
Cell b
10.1512
Å
Cell c
9.4608
Å
α angle
88.83
°
β angle
98.57
°
γ angle
82.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Hg
Sr
12.00 · 85.7%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.1070
eV/atom
Corrected total energy
-22.4938
eV
Raw total energy
-22.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
17.5730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_24_spg63

Decomposition

Sr4Hg3 Sr

Computed at

2025-03-28 20:24:37.863678

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: agm089463551).

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 agm089463551
data_agm089463551
_cell_length_a     7.37780
_cell_length_b     10.15119
_cell_length_c     9.46082
_cell_angle_alpha  88.83471
_cell_angle_beta   98.57073
_cell_angle_gamma  82.41184
_cell_volume       693.92645
_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 0.87796 0.86149 0.10056 1.00000
  Sr2 Sr 0.66382 0.56457 0.35242 1.00000
  Sr3 Sr 0.97078 0.19449 0.45066 1.00000
  Sr4 Sr 0.62697 0.27160 0.06345 1.00000
  Sr5 Sr 0.58684 0.04069 0.69944 1.00000
  Sr6 Sr 0.84429 0.53646 0.80110 1.00000
  Sr7 Sr 0.33618 0.43543 0.64758 1.00000
  Sr8 Sr 0.12204 0.13851 0.89944 1.00000
  Sr9 Sr 0.41316 0.95931 0.30056 1.00000
  Sr10 Sr 0.15571 0.46354 0.19890 1.00000
  Sr11 Sr 0.02922 0.80551 0.54934 1.00000
  Sr12 Sr 0.37303 0.72840 0.93655 1.00000
  Hg1 Hg 0.49692 0.73995 0.60304 1.00000
  Hg2 Hg 0.50308 0.26005 0.39696 1.00000
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