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Sr3Li3Hg2

Alexandria ALEX

Alex-ID: agm010071502 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Li3Hg2
Alex-ID
agm010071502
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
493.56
ų
Cell a
6.4467
Å
Cell b
6.4467
Å
Cell c
16.9191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li3Hg2
Sr
6.00 · 37.5%
Li
6.00 · 37.5%
Hg
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-27.3361
eV
Raw total energy
-27.3361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8944
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_1484_spg63

Decomposition

Sr4Hg3 Sr Li

Computed at

2024-05-10 02:36:14.692502

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: agm010071502).

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 agm010071502
data_agm010071502
_cell_length_a     6.44673
_cell_length_b     6.44673
_cell_length_c     16.91912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.41936
_cell_volume       493.56011
_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 0.57953 0.42047 0.89235 1.00000
  Sr2 Sr 0.42047 0.57953 0.39235 1.00000
  Sr3 Sr 0.57953 0.42047 0.60765 1.00000
  Sr4 Sr 0.42047 0.57953 0.10765 1.00000
  Sr5 Sr 0.87006 0.12994 0.75000 1.00000
  Sr6 Sr 0.12994 0.87006 0.25000 1.00000
  Li1 Li 0.85340 0.14660 0.96730 1.00000
  Li2 Li 0.14660 0.85340 0.46730 1.00000
  Li3 Li 0.85340 0.14660 0.53270 1.00000
  Li4 Li 0.14660 0.85340 0.03270 1.00000
  Li5 Li 0.17335 0.82665 0.75000 1.00000
  Li6 Li 0.82665 0.17335 0.25000 1.00000
  Hg1 Hg 0.70833 0.29167 0.39430 1.00000
  Hg2 Hg 0.29167 0.70833 0.89430 1.00000
  Hg3 Hg 0.70833 0.29167 0.10570 1.00000
  Hg4 Hg 0.29167 0.70833 0.60570 1.00000
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