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Ba2(HgPd)5

Alexandria ALEX

Alex-ID: agm005659352 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2(HgPd)5
Alex-ID
agm005659352
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
279.32
ų
Cell a
4.5432
Å
Cell b
5.9206
Å
Cell c
10.3841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(HgPd)5
Ba
2.00 · 16.7%
Hg
5.00 · 41.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-36.1741
eV
Raw total energy
-36.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.2922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

BaHg4 Ba(HgPd)6 BaHg2Pd3

Computed at

2023-06-19 04:49:43.908753

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: agm005659352).

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 agm005659352
data_agm005659352
_cell_length_a     4.54319
_cell_length_b     5.92063
_cell_length_c     10.38408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.31671
_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 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.33488 1.00000
  Hg2 Hg 0.00000 0.00000 0.81720 1.00000
  Hg3 Hg 0.00000 0.00000 0.18280 1.00000
  Hg4 Hg 0.00000 0.50000 0.66512 1.00000
  Hg5 Hg 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.74429 0.25041 1.00000
  Pd3 Pd 0.50000 0.25571 0.74959 1.00000
  Pd4 Pd 0.50000 0.25571 0.25041 1.00000
  Pd5 Pd 0.50000 0.74429 0.74959 1.00000
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