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BaCd2HgAu4

Alexandria ALEX

Alex-ID: agm004795366 · Space group: R-3m (#166)

Basic Information

Formula
BaCd2HgAu4
Alex-ID
agm004795366
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.62
ų
Cell a
4.7986
Å
Cell b
4.7986
Å
Cell c
10.3864
Å
α angle
76.64
°
β angle
76.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd2HgAu4
Ba
1.00 · 12.5%
Cd
2.00 · 25.0%
Hg
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-19.4265
eV
Raw total energy
-19.4265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ba(CdAu2)2 Hg

Computed at

2022-07-13 12:06:36.836075

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: agm004795366).

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 agm004795366
data_agm004795366
_cell_length_a     4.79859
_cell_length_b     4.79859
_cell_length_c     10.38644
_cell_angle_alpha  76.64388
_cell_angle_beta   76.64388
_cell_angle_gamma  60.00000
_cell_volume       199.61739
_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
  Cd1 Cd 0.75870 0.75870 0.72390 1.00000
  Cd2 Cd 0.24130 0.24130 0.27610 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.40243 0.40243 0.79271 1.00000
  Au2 Au 0.88339 0.88339 0.34983 1.00000
  Au3 Au 0.11661 0.11661 0.65017 1.00000
  Au4 Au 0.59757 0.59757 0.20729 1.00000
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