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Ba2Hg2Pd

Alexandria ALEX

Alex-ID: agm033472245 · Space group: Amm2 (#38)

Basic Information

Formula
Ba2Hg2Pd
Alex-ID
agm033472245
Elements
3
Sites
5
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
164.43
ų
Cell a
8.4355
Å
Cell b
8.4355
Å
Cell c
4.4330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hg2Pd
Ba
2.00 · 40.0%
Hg
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.5105
eV/atom
Corrected total energy
-12.3129
eV
Raw total energy
-12.3129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
2.5883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2489_spg2

Decomposition

BaHgPd BaHg

Computed at

2025-04-15 02:15:59

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: agm033472245).

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 agm033472245
data_agm033472245
_cell_length_a     8.43550
_cell_length_b     8.43550
_cell_length_c     4.43303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.58346
_cell_volume       164.42692
_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 0.31891 0.68109 0.50000 1.00000
  Ba2 Ba 0.06580 0.93420 0.50000 1.00000
  Hg1 Hg 0.70196 0.29804 0.00000 1.00000
  Hg2 Hg 0.48749 0.51251 0.00000 1.00000
  Pd1 Pd 0.88354 0.11646 0.00000 1.00000
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