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K3MgH6

Alexandria ALEX

Alex-ID: agm003575615 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K3MgH6
Alex-ID
agm003575615
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
443.73
ų
Cell a
5.7624
Å
Cell b
8.9846
Å
Cell c
8.9846
Å
α angle
107.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MgH6
K
6.00 · 30.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-52.1611
eV
Raw total energy
-52.1611
eV

Electronic Structure

Indirect band gap
0.2695
eV
Direct band gap
0.5888
eV
DOS at Fermi level
1.5905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_552_spg36

Decomposition

KH7 K2MgH4 KH

Computed at

2023-03-28 18:24:08.374539

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: agm003575615).

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 agm003575615
data_agm003575615
_cell_length_a     5.76238
_cell_length_b     8.98459
_cell_length_c     8.98459
_cell_angle_alpha  107.45650
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.73276
_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 0.46805 0.92020 0.69507 1.00000
  K2 K 0.96805 0.69507 0.92020 1.00000
  K3 K 0.44598 0.34952 0.65048 1.00000
  K4 K 0.94598 0.65048 0.34952 1.00000
  K5 K 0.96805 0.07980 0.30493 1.00000
  K6 K 0.46805 0.30493 0.07980 1.00000
  Mg1 Mg 0.00336 0.19197 0.80803 1.00000
  Mg2 Mg 0.50336 0.80803 0.19197 1.00000
  H1 H 0.25973 0.55395 0.52427 1.00000
  H2 H 0.75973 0.52427 0.55395 1.00000
  H3 H 0.13012 0.39368 0.88333 1.00000
  H4 H 0.63012 0.88333 0.39368 1.00000
  H5 H 0.13641 0.07524 0.92476 1.00000
  H6 H 0.68381 0.19553 0.80447 1.00000
  H7 H 0.18381 0.80447 0.19553 1.00000
  H8 H 0.63641 0.92476 0.07524 1.00000
  H9 H 0.13012 0.11667 0.60632 1.00000
  H10 H 0.63012 0.60632 0.11667 1.00000
  H11 H 0.25973 0.47573 0.44605 1.00000
  H12 H 0.75973 0.44605 0.47573 1.00000
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