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Ba12HgPd5

Alexandria ALEX

Alex-ID: agm006064005 · Space group: C2/m (#12)

Basic Information

Formula
Ba12HgPd5
Alex-ID
agm006064005
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
873.92
ų
Cell a
8.0254
Å
Cell b
8.2101
Å
Cell c
15.2030
Å
α angle
89.98
°
β angle
89.96
°
γ angle
60.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12HgPd5
Ba
12.00 · 66.7%
Hg
1.00 · 5.6%
Pd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.3896
eV/atom
Corrected total energy
-56.4115
eV
Raw total energy
-56.4115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.6930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Ba3Hg2 Ba2Pd Ba3Pd

Computed at

2023-08-10 17:03:40.642768

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: agm006064005).

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 agm006064005
data_agm006064005
_cell_length_a     8.02539
_cell_length_b     8.21009
_cell_length_c     15.20298
_cell_angle_alpha  89.97901
_cell_angle_beta   89.95683
_cell_angle_gamma  60.74181
_cell_volume       873.91844
_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 0.83595 0.00000 0.38570 1.00000
  Ba2 Ba 0.16404 0.00001 0.61430 1.00000
  Ba3 Ba 0.64090 0.00000 0.88114 1.00000
  Ba4 Ba 0.35911 1.00000 0.11886 1.00000
  Ba5 Ba 0.35118 0.64462 0.88250 1.00000
  Ba6 Ba 0.00422 0.64462 0.11751 1.00000
  Ba7 Ba 0.99579 0.35538 0.88249 1.00000
  Ba8 Ba 0.64883 0.35539 0.11750 1.00000
  Ba9 Ba 0.49643 0.33361 0.61181 1.00000
  Ba10 Ba 0.83004 0.66639 0.61181 1.00000
  Ba11 Ba 0.16996 0.33361 0.38819 1.00000
  Ba12 Ba 0.50357 0.66639 0.38819 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.16562 0.66879 0.50000 1.00000
  Pd3 Pd 0.83438 0.33123 0.50000 1.00000
  Pd4 Pd 0.66566 0.66872 1.00000 1.00000
  Pd5 Pd 0.33436 0.33128 0.00000 1.00000
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