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SrAc2LaHg4

Alexandria ALEX

Alex-ID: agm034685270 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrAc2LaHg4
Alex-ID
agm034685270
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.39
ų
Cell a
9.7788
Å
Cell b
9.7788
Å
Cell c
9.7788
Å
α angle
33.69
°
β angle
33.69
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2LaHg4
Sr
1.00 · 12.5%
Ac
2.00 · 25.0%
La
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.4692
eV/atom
Corrected total energy
-20.0311
eV
Raw total energy
-20.0311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6615
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

SrAc3Hg4 SrAcHg2 LaHg

Computed at

2024-11-27 15:12:56.386466

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: agm034685270).

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 agm034685270
data_agm034685270
_cell_length_a     9.77878
_cell_length_b     9.77878
_cell_length_c     9.77878
_cell_angle_alpha  33.69422
_cell_angle_beta   33.69422
_cell_angle_gamma  33.69422
_cell_volume       256.39261
_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
  Ac1 Ac 0.25014 0.25014 0.25014 1.00000
  Ac2 Ac 0.74986 0.74986 0.74986 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.62329 0.62329 0.62329 1.00000
  Hg2 Hg 0.12608 0.12608 0.12608 1.00000
  Hg3 Hg 0.87392 0.87392 0.87392 1.00000
  Hg4 Hg 0.37671 0.37671 0.37671 1.00000
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