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Ba2Cd6AgHg

Alexandria ALEX

Alex-ID: agm004938516 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba2Cd6AgHg
Alex-ID
agm004938516
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
609.03
ų
Cell a
7.9796
Å
Cell b
7.5352
Å
Cell c
10.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd6AgHg
Ba
4.00 · 20.0%
Cd
12.00 · 60.0%
Ag
2.00 · 10.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.1774
eV/atom
Corrected total energy
-28.7466
eV
Raw total energy
-28.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_397_spg59

Decomposition

BaCd3Ag2 BaHg2 BaCd9Ag2 Ba3Cd11

Computed at

2022-07-17 14:48:56.055996

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: agm004938516).

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 agm004938516
data_agm004938516
_cell_length_a     7.97958
_cell_length_b     7.53521
_cell_length_c     10.12885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       609.02502
_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 0.50000 0.72510 0.26667 1.00000
  Ba2 Ba 0.00000 0.27490 0.76667 1.00000
  Ba3 Ba 0.50000 0.72510 0.73333 1.00000
  Ba4 Ba 0.00000 0.27490 0.23333 1.00000
  Cd1 Cd 0.50000 0.22113 0.24691 1.00000
  Cd2 Cd 0.50000 0.22113 0.75309 1.00000
  Cd3 Cd 0.00000 0.77887 0.25309 1.00000
  Cd4 Cd 0.00000 0.77887 0.74691 1.00000
  Cd5 Cd 0.17487 0.96015 0.50000 1.00000
  Cd6 Cd 0.82513 0.96015 0.50000 1.00000
  Cd7 Cd 0.31117 0.38313 0.50000 1.00000
  Cd8 Cd 0.68883 0.38313 0.50000 1.00000
  Cd9 Cd 0.81117 0.61687 0.00000 1.00000
  Cd10 Cd 0.18883 0.61687 0.00000 1.00000
  Cd11 Cd 0.32513 0.03985 0.00000 1.00000
  Cd12 Cd 0.67487 0.03985 0.00000 1.00000
  Ag1 Ag 0.50000 0.05840 0.50000 1.00000
  Ag2 Ag 0.00000 0.94160 0.00000 1.00000
  Hg1 Hg 0.00000 0.57731 0.50000 1.00000
  Hg2 Hg 0.50000 0.42269 0.00000 1.00000
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