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KRb2GdCl6

Alexandria ALEX

Alex-ID: agm002205331 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
KRb2GdCl6
Alex-ID
agm002205331
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
362.57
ų
Cell a
8.0068
Å
Cell b
8.0058
Å
Cell c
8.0053
Å
α angle
59.96
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2GdCl6
K
1.00 · 10.0%
Gd
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-2.4523
eV/atom
Corrected total energy
-49.1648
eV
Raw total energy
-49.1648
eV

Electronic Structure

Indirect band gap
3.0741
eV
Direct band gap
3.0741
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KRb2GdCl6

Computed at

2018-10-28 16:50:46

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: agm002205331).

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 agm002205331
data_agm002205331
_cell_length_a     8.00684
_cell_length_b     8.00579
_cell_length_c     8.00530
_cell_angle_alpha  59.96199
_cell_angle_beta   59.96633
_cell_angle_gamma  59.96827
_cell_volume       362.56703
_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 0.50000 0.50000 0.50000 1.00000
  Gd1 Gd 0.00000 1.00000 1.00000 1.00000
  Rb1 Rb 0.75009 0.74990 0.74989 1.00000
  Rb2 Rb 0.24997 0.25004 0.25006 1.00000
  Cl1 Cl 0.23541 0.23551 0.76445 1.00000
  Cl2 Cl 0.23550 0.76455 0.76452 1.00000
  Cl3 Cl 0.76460 0.23555 0.76448 1.00000
  Cl4 Cl 0.76450 0.23545 0.23548 1.00000
  Cl5 Cl 0.23539 0.76446 0.23553 1.00000
  Cl6 Cl 0.76458 0.76449 0.23556 1.00000
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