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LiCaMgF6

Alexandria ALEX

Alex-ID: agm005102363 · Space group: P4_2nm (#102)

Basic Information

Formula
LiCaMgF6
Alex-ID
agm005102363
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
235.67
ų
Cell a
4.9240
Å
Cell b
4.9240
Å
Cell c
9.7198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaMgF6
Li
2.00 · 11.1%
Ca
2.00 · 11.1%
Mg
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-3.3557
eV/atom
Corrected total energy
-88.4710
eV
Raw total energy
-88.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5957
Total magnetisation
2.1110
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

LiF3 LiF CaF2 MgF2

Computed at

2022-08-08 13:36:07.141371

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: agm005102363).

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 agm005102363
data_agm005102363
_cell_length_a     4.92404
_cell_length_b     4.92404
_cell_length_c     9.71977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.66687
_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
  Li1 Li 0.50000 0.50000 0.50402 1.00000
  Li2 Li 0.00000 0.00000 0.00402 1.00000
  Ca1 Ca 0.50000 0.50000 0.16837 1.00000
  Ca2 Ca 0.00000 0.00000 0.66837 1.00000
  Mg1 Mg 0.50000 0.50000 0.82933 1.00000
  Mg2 Mg 0.00000 0.00000 0.32933 1.00000
  F1 F 0.20159 0.79841 0.47939 1.00000
  F2 F 0.79841 0.20159 0.47939 1.00000
  F3 F 0.29841 0.29841 0.97939 1.00000
  F4 F 0.70159 0.70159 0.97939 1.00000
  F5 F 0.18115 0.81885 0.17159 1.00000
  F6 F 0.81885 0.18115 0.17159 1.00000
  F7 F 0.31885 0.31885 0.67159 1.00000
  F8 F 0.68115 0.68115 0.67159 1.00000
  F9 F 0.78729 0.21271 0.84816 1.00000
  F10 F 0.21271 0.78729 0.84816 1.00000
  F11 F 0.71271 0.71271 0.34816 1.00000
  F12 F 0.28729 0.28729 0.34816 1.00000
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