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K(LiMg2)4

Alexandria ALEX

Alex-ID: agm098020488 · Space group: P2/m (#10)

Basic Information

Formula
K(LiMg2)4
Alex-ID
agm098020488
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
308.94
ų
Cell a
3.1321
Å
Cell b
9.8914
Å
Cell c
10.8283
Å
α angle
67.06
°
β angle
89.95
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(LiMg2)4
K
1.00 · 7.7%
Li
4.00 · 30.8%
Mg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-21.1479
eV
Raw total energy
-21.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_214_spg12

Decomposition

LiMg2 K

Computed at

2025-06-16 10:48:47

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: agm098020488).

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 agm098020488
data_agm098020488
_cell_length_a     3.13215
_cell_length_b     9.89143
_cell_length_c     10.82830
_cell_angle_alpha  67.05956
_cell_angle_beta   89.95004
_cell_angle_gamma  90.02607
_cell_volume       308.94321
_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 0.49161 0.23129 0.00019 1.00000
  Li1 Li 0.99736 0.86021 0.10317 1.00000
  Li2 Li 0.99869 0.60184 0.89592 1.00000
  Li3 Li 0.50208 0.38562 0.45743 1.00000
  Li4 Li 0.49994 0.07598 0.54311 1.00000
  Mg1 Mg 0.50492 0.95391 0.32895 1.00000
  Mg2 Mg 0.49939 0.56881 0.15369 1.00000
  Mg3 Mg 0.00147 0.80375 0.61310 1.00000
  Mg4 Mg 0.99963 0.20324 0.70335 1.00000
  Mg5 Mg 0.00348 0.65969 0.38566 1.00000
  Mg6 Mg 0.00150 0.25677 0.29795 1.00000
  Mg7 Mg 0.50110 0.50778 0.67102 1.00000
  Mg8 Mg 0.49884 0.89110 0.84645 1.00000
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