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K2Mg3H6Se3O16

Alexandria ALEX

Alex-ID: agm006279331 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K2Mg3H6Se3O16
Alex-ID
agm006279331
Elements
5
Sites
60
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
759.04
ų
Cell a
9.8934
Å
Cell b
9.8934
Å
Cell c
10.4988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg3H6Se3O16
K
4.00 · 6.7%
Mg
6.00 · 10.0%
H
12.00 · 20.0%
Se
6.00 · 10.0%
O
32.00 · 53.3%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.7876
eV/atom
Corrected total energy
-339.7133
eV
Raw total energy
-317.2400
eV

Electronic Structure

Indirect band gap
3.3484
eV
Direct band gap
3.3484
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D6E16_1_spg36

Decomposition

MgH2SeO5 Mg7H10(SeO9)2 K2MgH12(SeO7)2 K2Mg(SeO4)2

Computed at

2024-12-08 13:16:57

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: agm006279331).

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 agm006279331
data_agm006279331
_cell_length_a     9.89344
_cell_length_b     9.89344
_cell_length_c     10.49881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.38493
_cell_volume       759.03753
_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 0.26968 0.64601 0.78903 1.00000
  K2 K 0.73032 0.35399 0.28903 1.00000
  K3 K 0.35399 0.73032 0.28903 1.00000
  K4 K 0.64601 0.26968 0.78903 1.00000
  Mg1 Mg 0.05357 0.87887 0.82912 1.00000
  Mg2 Mg 0.94643 0.12113 0.32912 1.00000
  Mg3 Mg 0.12113 0.94643 0.32912 1.00000
  Mg4 Mg 0.87887 0.05357 0.82912 1.00000
  Mg5 Mg 0.70233 0.70233 0.55587 1.00000
  Mg6 Mg 0.29767 0.29767 0.05587 1.00000
  H1 H 0.04486 0.04486 0.51230 1.00000
  H2 H 0.95514 0.95514 0.01230 1.00000
  H3 H 0.95796 0.95796 0.66296 1.00000
  H4 H 0.04204 0.04204 0.16296 1.00000
  H5 H 0.90858 0.59632 0.98621 1.00000
  H6 H 0.09142 0.40368 0.48621 1.00000
  H7 H 0.40368 0.09142 0.48621 1.00000
  H8 H 0.59632 0.90858 0.98621 1.00000
  H9 H 0.74425 0.58931 0.97265 1.00000
  H10 H 0.25575 0.41069 0.47265 1.00000
  H11 H 0.41069 0.25575 0.47265 1.00000
  H12 H 0.58931 0.74425 0.97265 1.00000
  Se1 Se 0.36514 0.00405 0.06358 1.00000
  Se2 Se 0.63486 0.99595 0.56358 1.00000
  Se3 Se 0.99595 0.63486 0.56358 1.00000
  Se4 Se 0.00405 0.36514 0.06358 1.00000
  Se5 Se 0.68235 0.68235 0.23622 1.00000
  Se6 Se 0.31765 0.31765 0.73622 1.00000
  O1 O 0.24707 0.89415 0.92965 1.00000
  O2 O 0.75293 0.10585 0.42965 1.00000
  O3 O 0.10585 0.75293 0.42965 1.00000
  O4 O 0.89415 0.24707 0.92965 1.00000
  O5 O 0.45285 0.22033 0.05571 1.00000
  O6 O 0.54715 0.77967 0.55571 1.00000
  O7 O 0.77967 0.54715 0.55571 1.00000
  O8 O 0.22033 0.45285 0.05571 1.00000
  O9 O 0.24247 0.90483 0.19666 1.00000
  O10 O 0.75753 0.09517 0.69666 1.00000
  O11 O 0.09517 0.75753 0.69666 1.00000
  O12 O 0.90483 0.24247 0.19666 1.00000
  O13 O 0.53358 0.00595 0.07515 1.00000
  O14 O 0.46642 0.99405 0.57515 1.00000
  O15 O 0.99405 0.46642 0.57515 1.00000
  O16 O 0.00595 0.53358 0.07515 1.00000
  O17 O 0.57255 0.57255 0.37162 1.00000
  O18 O 0.42745 0.42745 0.87162 1.00000
  O19 O 0.55733 0.55733 0.10801 1.00000
  O20 O 0.44267 0.44267 0.60801 1.00000
  O21 O 0.87750 0.72603 0.22627 1.00000
  O22 O 0.12250 0.27397 0.72627 1.00000
  O23 O 0.27397 0.12250 0.72627 1.00000
  O24 O 0.72603 0.87750 0.22627 1.00000
  O25 O 0.95228 0.95228 0.45174 1.00000
  O26 O 0.04772 0.04772 0.95174 1.00000
  O27 O 0.86092 0.86092 0.71946 1.00000
  O28 O 0.13908 0.13908 0.21946 1.00000
  O29 O 0.85125 0.62524 0.92753 1.00000
  O30 O 0.14875 0.37476 0.42753 1.00000
  O31 O 0.37476 0.14875 0.42753 1.00000
  O32 O 0.62524 0.85125 0.92753 1.00000
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