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Li2MgCrF6

Alexandria ALEX

Alex-ID: agm004972063 · Space group: P1 (#1)

Basic Information

Formula
Li2MgCrF6
Alex-ID
agm004972063
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.40
ų
Cell a
5.2371
Å
Cell b
5.2784
Å
Cell c
5.6823
Å
α angle
85.86
°
β angle
120.04
°
γ angle
121.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgCrF6
Li
2.00 · 20.0%
Mg
1.00 · 10.0%
Cr
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-3.2537
eV/atom
Corrected total energy
-56.1057
eV
Raw total energy
-54.0927
eV

Electronic Structure

Indirect band gap
3.0237
eV
Direct band gap
3.0520
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

LiF MgF2 CrF2

Computed at

2022-07-25 08:34:36.587456

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: agm004972063).

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 agm004972063
data_agm004972063
_cell_length_a     5.23705
_cell_length_b     5.27844
_cell_length_c     5.68230
_cell_angle_alpha  85.85843
_cell_angle_beta   120.03916
_cell_angle_gamma  121.91030
_cell_volume       111.40447
_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 0.57760 0.77350 0.35156 1.00000
  Li2 Li 0.59011 0.28102 0.84231 1.00000
  Mg1 Mg 0.98942 0.49457 0.47152 1.00000
  Cr1 Cr 0.99852 0.99768 0.97807 1.00000
  F1 F 0.48703 0.88634 0.70133 1.00000
  F2 F 0.50162 0.09535 0.20375 1.00000
  F3 F 0.82114 0.73083 0.20762 1.00000
  F4 F 0.09078 0.42569 0.19213 1.00000
  F5 F 0.78513 0.56689 0.65277 1.00000
  F6 F 0.12423 0.22579 0.70148 1.00000
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