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Ba6Cd2HgN

Alexandria ALEX

Alex-ID: agm004970232 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba6Cd2HgN
Alex-ID
agm004970232
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
843.49
ų
Cell a
8.1303
Å
Cell b
8.8789
Å
Cell c
11.7186
Å
α angle
90.00
°
β angle
85.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Cd2HgN
Ba
12.00 · 60.0%
Cd
4.00 · 20.0%
Hg
2.00 · 10.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.3241
eV/atom
Corrected total energy
-49.8762
eV
Raw total energy
-49.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Ba2Hg Ba2N BaCd

Computed at

2022-07-29 02:59:02.945250

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: agm004970232).

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 agm004970232
data_agm004970232
_cell_length_a     8.13030
_cell_length_b     8.87890
_cell_length_c     11.71857
_cell_angle_alpha  90.00000
_cell_angle_beta   85.63817
_cell_angle_gamma  90.00000
_cell_volume       843.49180
_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 0.29199 0.65965 0.05253 1.00000
  Ba2 Ba 0.79199 0.84035 0.55253 1.00000
  Ba3 Ba 0.70801 0.34035 0.94747 1.00000
  Ba4 Ba 0.20801 0.15965 0.44747 1.00000
  Ba5 Ba 0.35764 0.71640 0.44787 1.00000
  Ba6 Ba 0.85764 0.78360 0.94787 1.00000
  Ba7 Ba 0.64236 0.28360 0.55213 1.00000
  Ba8 Ba 0.14236 0.21640 0.05213 1.00000
  Ba9 Ba 0.87980 0.52817 0.22409 1.00000
  Ba10 Ba 0.37980 0.97183 0.72409 1.00000
  Ba11 Ba 0.12020 0.47183 0.77591 1.00000
  Ba12 Ba 0.62020 0.02817 0.27591 1.00000
  Cd1 Cd 0.04886 0.89957 0.25230 1.00000
  Cd2 Cd 0.54886 0.60043 0.75230 1.00000
  Cd3 Cd 0.95114 0.10043 0.74770 1.00000
  Cd4 Cd 0.45114 0.39957 0.24770 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
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