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KMgH2Se2ClO6

Alexandria ALEX

Alex-ID: agm006328481 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
KMgH2Se2ClO6
Alex-ID
agm006328481
Elements
6
Sites
26
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
408.69
ų
Cell a
5.8267
Å
Cell b
6.5578
Å
Cell c
10.9135
Å
α angle
78.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgH2Se2ClO6
K
2.00 · 7.7%
Mg
2.00 · 7.7%
H
4.00 · 15.4%
Se
4.00 · 15.4%
Cl
2.00 · 7.7%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.7342
eV/atom
Corrected total energy
-139.4095
eV
Raw total energy
-130.9820
eV

Electronic Structure

Indirect band gap
4.3777
eV
Direct band gap
4.5461
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F6_3_spg13

Decomposition

MgSe2O5 H2O KCl

Computed at

2024-10-26 21:06:19.044911

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: agm006328481).

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 agm006328481
data_agm006328481
_cell_length_a     5.82669
_cell_length_b     6.55783
_cell_length_c     10.91348
_cell_angle_alpha  78.54003
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.69499
_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 0.83413 0.00000 0.75000 1.00000
  K2 K 0.16587 0.00000 0.25000 1.00000
  Mg1 Mg 0.47444 0.50000 0.75000 1.00000
  Mg2 Mg 0.52556 0.50000 0.25000 1.00000
  H1 H 0.34489 0.07043 0.90686 1.00000
  H2 H 0.34489 0.92957 0.59314 1.00000
  H3 H 0.65511 0.07043 0.40686 1.00000
  H4 H 0.65511 0.92957 0.09314 1.00000
  Se1 Se 0.30611 0.70991 0.98195 1.00000
  Se2 Se 0.30611 0.29009 0.51805 1.00000
  Se3 Se 0.69389 0.70991 0.48195 1.00000
  Se4 Se 0.69389 0.29009 0.01805 1.00000
  Cl1 Cl 0.05428 0.50000 0.75000 1.00000
  Cl2 Cl 0.94572 0.50000 0.25000 1.00000
  O1 O 0.21118 0.96815 0.91565 1.00000
  O2 O 0.52757 0.68103 0.88365 1.00000
  O3 O 0.55346 0.24118 0.88693 1.00000
  O4 O 0.55346 0.75882 0.61307 1.00000
  O5 O 0.52757 0.31897 0.61635 1.00000
  O6 O 0.21118 0.03185 0.58435 1.00000
  O7 O 0.78882 0.96815 0.41565 1.00000
  O8 O 0.47243 0.68103 0.38365 1.00000
  O9 O 0.44654 0.24118 0.38693 1.00000
  O10 O 0.44654 0.75882 0.11307 1.00000
  O11 O 0.47243 0.31897 0.11635 1.00000
  O12 O 0.78882 0.03185 0.08435 1.00000
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