K2MgCr2(H2O5)2

Alexandria ALEX

Alex-ID: agm005290013 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2MgCr2(H2O5)2

Alex-ID

agm005290013

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

303.74

Å³

Cell a

6.7166

Cell b

6.7354

Cell c

7.9139

α angle

100.22

β angle

99.34

γ angle

116.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2MgCr2(H2O5)2

2.00 · 10.5%

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0744

eV/atom

Formation energy

-1.8412

eV/atom

Corrected total energy

-120.5689

Raw total energy

-109.5200

Electronic Structure

Indirect band gap

2.9783

Direct band gap

2.9989

DOS at Fermi level

0.0000

Total magnetisation

0.1264

μB

Additional Information

Prototype ID

AB2C2D4E10_39_spg2

Decomposition

K2MgCr2(H2O5)2

Computed at

2023-05-08 01:48:18.050813

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: agm005290013).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290013
data_agm005290013
_cell_length_a     6.71660
_cell_length_b     6.73541
_cell_length_c     7.91387
_cell_angle_alpha  100.22163
_cell_angle_beta   99.33888
_cell_angle_gamma  116.33854
_cell_volume       303.73975
_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 0.69306 0.16110 0.29264 1.00000
  K2 K 0.30694 0.83890 0.70736 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.11116 0.83229 0.26425 1.00000
  Cr2 Cr 0.88884 0.16771 0.73575 1.00000
  H1 H 0.17897 0.43087 0.23851 1.00000
  H2 H 0.82103 0.56913 0.76149 1.00000
  H3 H 0.26922 0.27304 0.31489 1.00000
  H4 H 0.73078 0.72696 0.68511 1.00000
  O1 O 0.93706 0.40963 0.68238 1.00000
  O2 O 0.06294 0.59037 0.31762 1.00000
  O3 O 0.22300 0.30857 0.20408 1.00000
  O4 O 0.87272 0.85352 0.20242 1.00000
  O5 O 0.12728 0.14648 0.79758 1.00000
  O6 O 0.77700 0.69143 0.79592 1.00000
  O7 O 0.70227 0.94134 0.56475 1.00000
  O8 O 0.22090 0.86411 0.08735 1.00000
  O9 O 0.77910 0.13589 0.91265 1.00000
  O10 O 0.29773 0.05866 0.43525 1.00000

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