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KMgH5(SeO5)2

Alexandria ALEX

Alex-ID: agm005249268 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMgH5(SeO5)2
Alex-ID
agm005249268
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.48
ų
Cell a
4.7803
Å
Cell b
6.0983
Å
Cell c
8.7153
Å
α angle
104.08
°
β angle
96.29
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgH5(SeO5)2
K
1.00 · 5.3%
Mg
1.00 · 5.3%
H
5.00 · 26.3%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.5957
eV/atom
Corrected total energy
-105.7766
eV
Raw total energy
-98.7537
eV

Electronic Structure

Indirect band gap
3.5180
eV
Direct band gap
3.5713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0687
μB

Additional Information

Prototype ID

ABC2D5E10_4_spg1

Decomposition

MgH2SeO5 KHSeO4 H2O

Computed at

2023-05-07 21:01:33.922591

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: agm005249268).

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 agm005249268
data_agm005249268
_cell_length_a     4.78026
_cell_length_b     6.09828
_cell_length_c     8.71531
_cell_angle_alpha  104.07817
_cell_angle_beta   96.29233
_cell_angle_gamma  100.13374
_cell_volume       239.47798
_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 0.02127 0.00343 0.49344 1.00000
  Mg1 Mg 0.00070 0.00546 0.00354 1.00000
  H1 H 0.92727 0.32367 0.83958 1.00000
  H2 H 0.04857 0.67329 0.16115 1.00000
  H3 H 0.64004 0.26682 0.91623 1.00000
  H4 H 0.35262 0.73257 0.10085 1.00000
  H5 H 0.49314 0.53120 0.51235 1.00000
  Se1 Se 0.36224 0.68421 0.75922 1.00000
  Se2 Se 0.62692 0.31616 0.24744 1.00000
  O1 O 0.49403 0.70361 0.58317 1.00000
  O2 O 0.49129 0.30334 0.41612 1.00000
  O3 O 0.80998 0.20986 0.88389 1.00000
  O4 O 0.17213 0.78316 0.11500 1.00000
  O5 O 0.15816 0.42304 0.72106 1.00000
  O6 O 0.83509 0.57668 0.27872 1.00000
  O7 O 0.18116 0.89586 0.79138 1.00000
  O8 O 0.81340 0.10558 0.20961 1.00000
  O9 O 0.63282 0.72386 0.90712 1.00000
  O10 O 0.37016 0.27420 0.08910 1.00000
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