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K2MgH4(WO5)2

Alexandria ALEX

Alex-ID: agm006306016 · Space group: P-1 (#2)

Basic Information

Formula
K2MgH4(WO5)2
Alex-ID
agm006306016
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.18
ų
Cell a
6.0165
Å
Cell b
6.6286
Å
Cell c
8.1920
Å
α angle
101.86
°
β angle
111.17
°
γ angle
109.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgH4(WO5)2
K
2.00 · 10.5%
Mg
1.00 · 5.3%
H
4.00 · 21.1%
W
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-2.0679
eV/atom
Corrected total energy
-131.5371
eV
Raw total energy
-115.8122
eV

Electronic Structure

Indirect band gap
4.8267
eV
Direct band gap
4.8654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_4_spg2

Decomposition

Mg(HO)2 K2W2O7 H2O

Computed at

2025-02-26 16:45:17

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: agm006306016).

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 agm006306016
data_agm006306016
_cell_length_a     6.01653
_cell_length_b     6.62860
_cell_length_c     8.19201
_cell_angle_alpha  101.86171
_cell_angle_beta   111.17354
_cell_angle_gamma  109.31145
_cell_volume       267.18497
_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 0.91380 0.52730 0.24925 1.00000
  K2 K 0.08620 0.47270 0.75075 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36886 0.42134 0.29152 1.00000
  H2 H 0.63114 0.57866 0.70848 1.00000
  H3 H 0.26896 0.25705 0.38907 1.00000
  H4 H 0.73104 0.74295 0.61093 1.00000
  W1 W 0.43069 0.10506 0.76133 1.00000
  W2 W 0.56931 0.89494 0.23867 1.00000
  O1 O 0.25161 0.80973 0.60732 1.00000
  O2 O 0.74839 0.19027 0.39268 1.00000
  O3 O 0.39657 0.29159 0.62759 1.00000
  O4 O 0.60343 0.70841 0.37241 1.00000
  O5 O 0.29362 0.15997 0.92272 1.00000
  O6 O 0.70638 0.84003 0.07728 1.00000
  O7 O 0.78507 0.18441 0.89605 1.00000
  O8 O 0.21493 0.81559 0.10395 1.00000
  O9 O 0.21872 0.27581 0.26509 1.00000
  O10 O 0.78128 0.72419 0.73491 1.00000
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