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SrLa2(HgPb)2

Alexandria ALEX

Alex-ID: agm004554259 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrLa2(HgPb)2
Alex-ID
agm004554259
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.65
ų
Cell a
5.2361
Å
Cell b
5.2361
Å
Cell c
10.1337
Å
α angle
75.03
°
β angle
75.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa2(HgPb)2
Sr
1.00 · 14.3%
La
2.00 · 28.6%
Hg
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2226
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-21.9969
eV
Raw total energy
-21.9968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
7.6563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

LaPb La2Hg3Pb Sr2HgPb

Computed at

2022-06-23 02:25:51.631916

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: agm004554259).

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 agm004554259
data_agm004554259
_cell_length_a     5.23609
_cell_length_b     5.23609
_cell_length_c     10.13370
_cell_angle_alpha  75.02779
_cell_angle_beta   75.02779
_cell_angle_gamma  60.00000
_cell_volume       229.65407
_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 0.00000 0.00000 1.00000
  La1 La 0.13440 0.13440 0.59680 1.00000
  La2 La 0.86560 0.86560 0.40320 1.00000
  Hg1 Hg 0.56495 0.56495 0.30514 1.00000
  Hg2 Hg 0.43505 0.43505 0.69486 1.00000
  Pb1 Pb 0.73615 0.73615 0.79155 1.00000
  Pb2 Pb 0.26385 0.26385 0.20845 1.00000
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