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BaHgPd

Alexandria ALEX

Alex-ID: agm017278420 · Space group: C2/m (#12)

Basic Information

Formula
BaHgPd
Alex-ID
agm017278420
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.62
ų
Cell a
7.0338
Å
Cell b
7.0338
Å
Cell c
5.9204
Å
α angle
80.50
°
β angle
80.50
°
γ angle
38.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHgPd
Ba
2.00 · 33.3%
Hg
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-18.0568
eV
Raw total energy
-18.0568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0570
eV
DOS at Fermi level
2.3723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_151_spg12

Decomposition

BaHgPd

Computed at

2024-10-25 21:41:27.386852

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: agm017278420).

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 agm017278420
data_agm017278420
_cell_length_a     7.03380
_cell_length_b     7.03380
_cell_length_c     5.92041
_cell_angle_alpha  80.49817
_cell_angle_beta   80.49817
_cell_angle_gamma  38.01550
_cell_volume       177.62417
_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 0.61809 0.61809 0.19418 1.00000
  Ba2 Ba 0.38191 0.38191 0.80582 1.00000
  Hg1 Hg 0.90342 0.90342 0.28265 1.00000
  Hg2 Hg 0.09658 0.09658 0.71735 1.00000
  Pd1 Pd 0.27792 0.27792 0.36093 1.00000
  Pd2 Pd 0.72208 0.72208 0.63907 1.00000
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