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KMgNi2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm005284294 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMgNi2H3(SeO5)2
Alex-ID
agm005284294
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.86
ų
Cell a
6.1539
Å
Cell b
5.5767
Å
Cell c
9.3245
Å
α angle
62.08
°
β angle
69.19
°
γ angle
70.54
°

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
0.1062
eV/atom
Formation energy
-1.4256
eV/atom
Corrected total energy
-107.6331
eV
Raw total energy
-96.2822
eV

Electronic Structure

Indirect band gap
2.4042
eV
Direct band gap
2.7484
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9903
μB

Additional Information

Prototype ID

ABC2D2E3F10_34_spg1

Decomposition

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

Computed at

2023-05-08 00:02:47.336027

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: agm005284294).

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 agm005284294
data_agm005284294
_cell_length_a     6.15393
_cell_length_b     5.57671
_cell_length_c     9.32450
_cell_angle_alpha  62.08013
_cell_angle_beta   69.18769
_cell_angle_gamma  70.53670
_cell_volume       258.85871
_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 0.58844 0.30011 0.39163 1.00000
  Mg1 Mg 0.13760 0.77873 0.54178 1.00000
  Ni1 Ni 0.98231 0.52381 0.00673 1.00000
  Ni2 Ni 0.59432 0.00347 0.08722 1.00000
  H1 H 0.59168 0.82166 0.88615 1.00000
  H2 H 0.29765 0.10193 0.28058 1.00000
  H3 H 0.39889 0.48526 0.01307 1.00000
  Se1 Se 0.02827 0.84501 0.21961 1.00000
  Se2 Se 0.00047 0.16582 0.70036 1.00000
  O1 O 0.91104 0.78758 0.42649 1.00000
  O2 O 0.95872 0.18018 0.52803 1.00000
  O3 O 0.38944 0.91691 0.33773 1.00000
  O4 O 0.86170 0.17257 0.12677 1.00000
  O5 O 0.75333 0.25791 0.82548 1.00000
  O6 O 0.13251 0.82067 0.77682 1.00000
  O7 O 0.62260 0.72034 0.99709 1.00000
  O8 O 0.31479 0.33782 0.04709 1.00000
  O9 O 0.86807 0.68164 0.18318 1.00000
  O10 O 0.20165 0.35111 0.65520 1.00000
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