Navigation

HEAS Data Platform · Materials Science Database

KRb2CdAg

Alexandria ALEX

Alex-ID: agm005010758 · Space group: Imm2 (#44)

Basic Information

Formula
KRb2CdAg
Alex-ID
agm005010758
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
271.25
ų
Cell a
6.5250
Å
Cell b
5.1051
Å
Cell c
9.1361
Å
α angle
106.22
°
β angle
110.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2CdAg
K
1.00 · 20.0%
Rb
2.00 · 40.0%
Cd
1.00 · 20.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.0700
eV/atom
Corrected total energy
-6.4622
eV
Raw total energy
-6.4622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
3.1513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_883_spg8

Decomposition

KCdAg Rb

Computed at

2022-08-04 07:39:28.370276

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: agm005010758).

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 agm005010758
data_agm005010758
_cell_length_a     6.52499
_cell_length_b     5.10512
_cell_length_c     9.13608
_cell_angle_alpha  106.22401
_cell_angle_beta   110.92221
_cell_angle_gamma  90.00000
_cell_volume       271.25045
_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 0.49129 0.49129 0.98258 1.00000
  Rb1 Rb 0.21828 0.21828 0.43657 1.00000
  Rb2 Rb 0.93783 0.93783 0.87566 1.00000
  Cd1 Cd 0.70693 0.70693 0.41385 1.00000
  Ag1 Ag 0.62874 0.12874 0.25748 1.00000
Get direct link