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KMgNi2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm005238798 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
KMgNi2H3(SeO5)2
Alex-ID
agm005238798
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
238.65
ų
Cell a
6.0597
Å
Cell b
6.0597
Å
Cell c
8.3964
Å
α angle
63.45
°
β angle
63.45
°
γ angle
66.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgNi2H3(SeO5)2
K
1.00 · 5.3%
Mg
1.00 · 5.3%
Ni
2.00 · 10.5%
H
3.00 · 15.8%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-1.3832
eV/atom
Corrected total energy
-106.8285
eV
Raw total energy
-95.4776
eV

Electronic Structure

Indirect band gap
1.1028
eV
Direct band gap
1.6221
eV
DOS at Fermi level
-0.0070
Total magnetisation
4.0112
μB

Additional Information

Prototype ID

ABC2D2E3F10_31_spg8

Decomposition

K6MgH4(Se2O9)2 Ni3H2Se3O10 MgNi2O3 Mg3Ni2H14(SeO9)2 K2Mg(SeO4)2

Computed at

2023-05-07 20:46:43.679932

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: agm005238798).

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 agm005238798
data_agm005238798
_cell_length_a     6.05971
_cell_length_b     6.05971
_cell_length_c     8.39638
_cell_angle_alpha  63.44619
_cell_angle_beta   63.44619
_cell_angle_gamma  66.25821
_cell_volume       238.64774
_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 0.50452 0.50452 0.56497 1.00000
  Mg1 Mg 0.44803 0.44803 0.24393 1.00000
  Ni1 Ni 0.49869 0.98446 0.02334 1.00000
  Ni2 Ni 0.98446 0.49869 0.02334 1.00000
  H1 H 0.76405 0.76405 0.69772 1.00000
  H2 H 0.20383 0.20383 0.24986 1.00000
  H3 H 0.59856 0.59856 0.87084 1.00000
  Se1 Se 0.89082 0.89082 0.26744 1.00000
  Se2 Se 0.09906 0.09906 0.75210 1.00000
  O1 O 0.77662 0.77662 0.50487 1.00000
  O2 O 0.22816 0.22816 0.51984 1.00000
  O3 O 0.80512 0.21891 0.23426 1.00000
  O4 O 0.21891 0.80512 0.23426 1.00000
  O5 O 0.19201 0.77866 0.81567 1.00000
  O6 O 0.77866 0.19201 0.81567 1.00000
  O7 O 0.70573 0.70573 0.84199 1.00000
  O8 O 0.30476 0.30476 0.12976 1.00000
  O9 O 0.67947 0.67947 0.17518 1.00000
  O10 O 0.20348 0.20348 0.85759 1.00000
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