Navigation

HEAS Data Platform · Materials Science Database

KRb2HgPd

Alexandria ALEX

Alex-ID: agm005010790 · Space group: Imm2 (#44)

Basic Information

Formula
KRb2HgPd
Alex-ID
agm005010790
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
236.36
ų
Cell a
6.0965
Å
Cell b
5.0690
Å
Cell c
8.6149
Å
α angle
107.11
°
β angle
110.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2HgPd
K
1.00 · 20.0%
Rb
2.00 · 40.0%
Hg
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-8.5801
eV
Raw total energy
-8.5801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_883_spg8

Decomposition

K3(HgPd)4 K Rb

Computed at

2022-07-04 09:17:43.732708

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: agm005010790).

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 agm005010790
data_agm005010790
_cell_length_a     6.09648
_cell_length_b     5.06895
_cell_length_c     8.61493
_cell_angle_alpha  107.10931
_cell_angle_beta   110.72190
_cell_angle_gamma  90.00000
_cell_volume       236.36435
_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
  K1 K 0.49036 0.49036 0.98071 1.00000
  Rb1 Rb 0.21640 0.21640 0.43280 1.00000
  Rb2 Rb 0.94700 0.94700 0.89401 1.00000
  Hg1 Hg 0.70433 0.70433 0.40867 1.00000
  Pd1 Pd 0.62498 0.12498 0.24995 1.00000
Get direct link