Navigation

HEAS Data Platform · Materials Science Database

BaLa2(SnHg)2

Alexandria ALEX

Alex-ID: agm004550147 · Space group: R-3m (#166)

Basic Information

Formula
BaLa2(SnHg)2
Alex-ID
agm004550147
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.38
ų
Cell a
5.2262
Å
Cell b
5.2262
Å
Cell c
10.2768
Å
α angle
75.27
°
β angle
75.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa2(SnHg)2
Ba
1.00 · 14.3%
La
2.00 · 28.6%
Sn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2229
eV/atom
Formation energy
-0.4411
eV/atom
Corrected total energy
-23.5931
eV
Raw total energy
-23.5931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.6684
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

BaHg2 LaSn

Computed at

2022-06-23 02:01:29.653227

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: agm004550147).

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 agm004550147
data_agm004550147
_cell_length_a     5.22624
_cell_length_b     5.22624
_cell_length_c     10.27684
_cell_angle_alpha  75.26951
_cell_angle_beta   75.26951
_cell_angle_gamma  60.00000
_cell_volume       232.37659
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  La1 La 0.13273 0.13273 0.60182 1.00000
  La2 La 0.86727 0.86727 0.39818 1.00000
  Sn1 Sn 0.74360 0.74360 0.76921 1.00000
  Sn2 Sn 0.25640 0.25640 0.23079 1.00000
  Hg1 Hg 0.56813 0.56813 0.29560 1.00000
  Hg2 Hg 0.43187 0.43187 0.70440 1.00000
Get direct link