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K2Cr2Cd(H2O5)2

Alexandria ALEX

Alex-ID: agm006299355 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2Cr2Cd(H2O5)2
Alex-ID
agm006299355
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.69
ų
Cell a
6.3775
Å
Cell b
7.9941
Å
Cell c
9.0751
Å
α angle
111.29
°
β angle
94.90
°
γ angle
127.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cr2Cd(H2O5)2
K
2.00 · 10.5%
Cr
2.00 · 10.5%
Cd
1.00 · 5.3%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-1.6774
eV/atom
Corrected total energy
-116.7859
eV
Raw total energy
-105.7370
eV

Electronic Structure

Indirect band gap
2.8451
eV
Direct band gap
2.8536
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2275
μB

Additional Information

Prototype ID

AB2C2D4E10_108_spg2

Decomposition

K2Cr2Cd(H2O5)2

Computed at

2024-05-02 22:14:10.675942

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: agm006299355).

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 agm006299355
data_agm006299355
_cell_length_a     6.37752
_cell_length_b     7.99411
_cell_length_c     9.07510
_cell_angle_alpha  111.28964
_cell_angle_beta   94.90316
_cell_angle_gamma  127.42375
_cell_volume       311.69165
_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 0.14459 0.41026 0.77046 1.00000
  K2 K 0.85541 0.58974 0.22954 1.00000
  Cr1 Cr 0.27794 0.97748 0.76013 1.00000
  Cr2 Cr 0.72206 0.02252 0.23987 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60391 0.87250 0.72428 1.00000
  H2 H 0.39609 0.12750 0.27572 1.00000
  H3 H 0.73768 0.75916 0.65167 1.00000
  H4 H 0.26232 0.24084 0.34833 1.00000
  O1 O 0.42755 0.94323 0.26843 1.00000
  O2 O 0.57245 0.05677 0.73157 1.00000
  O3 O 0.64153 0.76834 0.73186 1.00000
  O4 O 0.34343 0.22807 0.90323 1.00000
  O5 O 0.65657 0.77193 0.09677 1.00000
  O6 O 0.35847 0.23166 0.26814 1.00000
  O7 O 0.99112 0.17274 0.42557 1.00000
  O8 O 0.16056 0.79394 0.84110 1.00000
  O9 O 0.83944 0.20606 0.15890 1.00000
  O10 O 0.00888 0.82726 0.57443 1.00000
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