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Sr2LiHgSe

Alexandria ALEX

Alex-ID: agm001607342 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2LiHgSe
Alex-ID
agm001607342
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.81
ų
Cell a
6.0104
Å
Cell b
6.0104
Å
Cell c
4.7007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiHgSe
Sr
2.00 · 40.0%
Hg
1.00 · 20.0%
Se
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
-0.8026
eV/atom
Corrected total energy
-13.1576
eV
Raw total energy
-13.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4450
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Sr4Hg3 Li4Hg SrSe

Computed at

2021-02-07 23:58:04

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: agm001607342).

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 agm001607342
data_agm001607342
_cell_length_a     6.01038
_cell_length_b     6.01038
_cell_length_c     4.70070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.81145
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
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