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K2Mg2H5

Alexandria ALEX

Alex-ID: agm007370534 · Space group: Cm (#8)

Basic Information

Formula
K2Mg2H5
Alex-ID
agm007370534
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.14
ų
Cell a
3.3274
Å
Cell b
6.6802
Å
Cell c
7.4673
Å
α angle
105.54
°
β angle
102.94
°
γ angle
104.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg2H5
K
2.00 · 22.2%
Mg
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-22.9028
eV
Raw total energy
-22.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_304_spg12

Decomposition

K4Mg3H10 Mg

Computed at

2025-05-26 23:51:08

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: agm007370534).

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 agm007370534
data_agm007370534
_cell_length_a     3.32738
_cell_length_b     6.68020
_cell_length_c     7.46726
_cell_angle_alpha  105.53742
_cell_angle_beta   102.93936
_cell_angle_gamma  104.45523
_cell_volume       147.13713
_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 0.25767 0.68937 0.82789 1.00000
  K2 K 0.73145 0.31168 0.15044 1.00000
  Mg1 Mg 0.09671 0.89354 0.30203 1.00000
  Mg2 Mg 0.89791 0.12017 0.67339 1.00000
  H1 H 0.24504 0.90863 0.58110 1.00000
  H2 H 0.75347 0.10437 0.40218 1.00000
  H3 H 0.54697 0.31864 0.77269 1.00000
  H4 H 0.45339 0.68626 0.22200 1.00000
  H5 H 0.01739 0.96733 0.06828 1.00000
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