K2MgMo2(H2O5)2

Alexandria ALEX

Alex-ID: agm005233023 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2MgMo2(H2O5)2

Alex-ID

agm005233023

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

253.47

Å³

Cell a

6.8884

Cell b

7.3607

Cell c

7.3708

α angle

81.39

β angle

129.04

γ angle

117.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2MgMo2(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

0.2600

eV/atom

Formation energy

-1.8117

eV/atom

Corrected total energy

-122.4236

Raw total energy

-108.3387

Electronic Structure

Indirect band gap

1.8973

Direct band gap

1.9248

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_40_spg2

Decomposition

K2MgMo2(H2O5)2

Computed at

2023-05-08 00:11:46.271309

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: agm005233023).

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 agm005233023
data_agm005233023
_cell_length_a     6.88836
_cell_length_b     7.36066
_cell_length_c     7.37081
_cell_angle_alpha  81.38945
_cell_angle_beta   129.04071
_cell_angle_gamma  117.03191
_cell_volume       253.47153
_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 0.58161 0.25225 0.00563 1.00000
  K2 K 0.41839 0.74775 0.99437 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.77208 0.21776 0.62812 1.00000
  Mo2 Mo 0.22792 0.78224 0.37188 1.00000
  H1 H 0.15577 0.40641 0.12735 1.00000
  H2 H 0.84423 0.59359 0.87265 1.00000
  H3 H 0.58952 0.65361 0.49506 1.00000
  H4 H 0.41048 0.34639 0.50494 1.00000
  O1 O 0.04000 0.50178 0.42792 1.00000
  O2 O 0.96000 0.49822 0.57208 1.00000
  O3 O 0.03106 0.13420 0.73518 1.00000
  O4 O 0.96894 0.86580 0.26482 1.00000
  O5 O 0.56036 0.92169 0.69790 1.00000
  O6 O 0.43964 0.07831 0.30210 1.00000
  O7 O 0.99715 0.27305 0.01290 1.00000
  O8 O 0.00285 0.72695 0.98710 1.00000
  O9 O 0.41740 0.64710 0.34330 1.00000
  O10 O 0.58260 0.35290 0.65670 1.00000

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