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K2Mg2H5

Alexandria ALEX

Alex-ID: agm006284085 · Space group: C2/m (#12)

Basic Information

Formula
K2Mg2H5
Alex-ID
agm006284085
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.21
ų
Cell a
6.4424
Å
Cell b
6.4424
Å
Cell c
6.8157
Å
α angle
74.62
°
β angle
74.62
°
γ angle
34.32
°

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
0.1643
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-23.0083
eV
Raw total energy
-23.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
1.5085
Total magnetisation
0.7586
μB

Additional Information

Prototype ID

A2B2C5_9_spg12

Decomposition

K4Mg3H10 Mg

Computed at

2024-02-21 11:30:33

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: agm006284085).

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 agm006284085
data_agm006284085
_cell_length_a     6.44235
_cell_length_b     6.44235
_cell_length_c     6.81574
_cell_angle_alpha  74.61672
_cell_angle_beta   74.61672
_cell_angle_gamma  34.31790
_cell_volume       153.21362
_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 0.72102 0.72102 0.61489 1.00000
  K2 K 0.90181 0.90181 0.90860 1.00000
  Mg1 Mg 0.46046 0.46046 0.32966 1.00000
  Mg2 Mg 0.16180 0.16180 0.19115 1.00000
  H1 H 0.63079 0.63079 0.28047 1.00000
  H2 H 0.99206 0.99206 0.24378 1.00000
  H3 H 0.40228 0.40228 0.60674 1.00000
  H4 H 0.22243 0.22243 0.91520 1.00000
  H5 H 0.31017 0.31017 0.26383 1.00000
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