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BaLa5Hg6

Alexandria ALEX

Alex-ID: agm006117418 · Space group: Cmmm (#65)

Basic Information

Formula
BaLa5Hg6
Alex-ID
agm006117418
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
371.07
ų
Cell a
5.5680
Å
Cell b
7.9425
Å
Cell c
8.8406
Å
α angle
90.00
°
β angle
71.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa5Hg6
Hg
6.00 · 50.0%
Ba
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.4539
eV/atom
Corrected total energy
-34.1723
eV
Raw total energy
-34.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.9188
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

LaHg BaHg

Computed at

2023-08-19 01:31:24.313511

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: agm006117418).

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 agm006117418
data_agm006117418
_cell_length_a     5.56797
_cell_length_b     7.94255
_cell_length_c     8.84060
_cell_angle_alpha  90.00012
_cell_angle_beta   71.64467
_cell_angle_gamma  90.00036
_cell_volume       371.07368
_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
  Hg1 Hg 0.82608 0.74541 0.34785 1.00000
  Hg2 Hg 0.82607 0.25459 0.34785 1.00000
  Hg3 Hg 0.50000 0.26539 1.00000 1.00000
  Hg4 Hg 0.50000 0.73461 0.00000 1.00000
  Hg5 Hg 0.17393 0.74541 0.65215 1.00000
  Hg6 Hg 0.17392 0.25459 0.65215 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66474 0.50000 0.67052 1.00000
  La2 La 0.33471 1.00000 0.33058 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66529 0.00000 0.66942 1.00000
  La5 La 0.33526 0.50000 0.32948 1.00000
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