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Cs2LiMgF5

Alexandria ALEX

Alex-ID: agm005152140 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2LiMgF5
Alex-ID
agm005152140
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
343.32
ų
Cell a
3.4984
Å
Cell b
8.5719
Å
Cell c
11.6949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiMgF5
Cs
4.00 · 22.2%
Li
2.00 · 11.1%
Mg
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-3.2217
eV/atom
Corrected total energy
-82.6380
eV
Raw total energy
-82.6380
eV

Electronic Structure

Indirect band gap
5.6334
eV
Direct band gap
5.6334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1884
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CsLiF2 Cs4Mg3F10 LiF

Computed at

2023-01-09 12:46:08.258269

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: agm005152140).

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 agm005152140
data_agm005152140
_cell_length_a     3.49836
_cell_length_b     8.57191
_cell_length_c     11.69495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.77446
_cell_volume       343.32476
_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
  Cs1 Cs 0.87435 0.74870 0.80895 1.00000
  Cs2 Cs 0.11751 0.23502 0.68845 1.00000
  Cs3 Cs 0.12565 0.25130 0.30895 1.00000
  Cs4 Cs 0.88249 0.76498 0.18845 1.00000
  Li1 Li 0.57512 0.15025 0.94901 1.00000
  Li2 Li 0.42488 0.84975 0.44901 1.00000
  Mg1 Mg 0.79383 0.58766 0.51472 1.00000
  Mg2 Mg 0.20617 0.41234 0.01472 1.00000
  F1 F 0.32058 0.64116 0.00020 1.00000
  F2 F 0.68910 0.37819 0.90120 1.00000
  F3 F 0.51217 0.02433 0.82079 1.00000
  F4 F 0.29201 0.58401 0.62145 1.00000
  F5 F 0.91223 0.82445 0.51920 1.00000
  F6 F 0.67942 0.35884 0.50020 1.00000
  F7 F 0.31090 0.62181 0.40120 1.00000
  F8 F 0.48783 0.97567 0.32079 1.00000
  F9 F 0.70799 0.41599 0.12145 1.00000
  F10 F 0.08777 0.17555 0.01920 1.00000
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