Navigation

HEAS Data Platform · Materials Science Database

KMgAlH4

Alexandria ALEX

Alex-ID: agm094846547 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMgAlH4
Alex-ID
agm094846547
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
396.98
ų
Cell a
6.0330
Å
Cell b
6.9758
Å
Cell c
9.4668
Å
α angle
85.18
°
β angle
89.54
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgAlH4
K
4.00 · 14.3%
Mg
4.00 · 14.3%
Al
4.00 · 14.3%
H
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-0.1360
eV/atom
Corrected total energy
-81.4127
eV
Raw total energy
-81.4127
eV

Electronic Structure

Indirect band gap
0.9257
eV
Direct band gap
1.1935
eV
DOS at Fermi level
-0.0464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1862_spg1

Decomposition

K4Mg3H10 MgAl19 KAlH4 MgH2

Computed at

2025-05-27 17:26:37

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: agm094846547).

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 agm094846547
data_agm094846547
_cell_length_a     6.03302
_cell_length_b     6.97577
_cell_length_c     9.46683
_cell_angle_alpha  85.17786
_cell_angle_beta   89.53864
_cell_angle_gamma  89.66527
_cell_volume       396.98263
_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 0.58348 0.16684 0.56828 1.00000
  K2 K 0.09047 0.90373 0.40033 1.00000
  K3 K 0.13482 0.44628 0.67415 1.00000
  K4 K 0.64168 0.63790 0.31008 1.00000
  Mg1 Mg 0.09643 0.16019 0.00422 1.00000
  Mg2 Mg 0.08430 0.64496 0.01829 1.00000
  Mg3 Mg 0.55177 0.87592 0.98425 1.00000
  Mg4 Mg 0.52727 0.43358 0.97672 1.00000
  Al1 Al 0.94606 0.92074 0.78886 1.00000
  Al2 Al 0.62928 0.15348 0.20431 1.00000
  Al3 Al 0.24825 0.35824 0.23977 1.00000
  Al4 Al 0.65576 0.67195 0.69425 1.00000
  H1 H 0.77138 0.95422 0.14766 1.00000
  H2 H 0.31758 0.78066 0.10858 1.00000
  H3 H 0.44082 0.12252 0.03589 1.00000
  H4 H 0.74178 0.64164 0.03076 1.00000
  H5 H 0.71673 0.04732 0.83960 1.00000
  H6 H 0.11395 0.16136 0.20269 1.00000
  H7 H 0.63796 0.43846 0.76949 1.00000
  H8 H 0.78168 0.28128 0.05767 1.00000
  H9 H 0.45144 0.70260 0.84753 1.00000
  H10 H 0.47755 0.00616 0.32593 1.00000
  H11 H 0.80426 0.58603 0.55195 1.00000
  H12 H 0.05618 0.54240 0.23006 1.00000
  H13 H 0.01259 0.07082 0.64650 1.00000
  H14 H 0.25427 0.33735 0.42103 1.00000
  H15 H 0.43688 0.72969 0.58879 1.00000
  H16 H 0.79538 0.22369 0.33234 1.00000
Get direct link