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Li2YCrF8

Alexandria ALEX

Alex-ID: agm004909409 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li2YCrF8
Alex-ID
agm004909409
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.67
ų
Cell a
4.7580
Å
Cell b
4.7662
Å
Cell c
6.6004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2YCrF8
Li
2.00 · 16.7%
Y
1.00 · 8.3%
Cr
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-3.5133
eV/atom
Corrected total energy
-73.4377
eV
Raw total energy
-71.4247
eV

Electronic Structure

Indirect band gap
3.5324
eV
Direct band gap
3.5422
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

YCrF6 Li3CrF6 LiYF4

Computed at

2023-01-08 21:41:18.111067

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: agm004909409).

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 agm004909409
data_agm004909409
_cell_length_a     4.75798
_cell_length_b     4.76624
_cell_length_c     6.60038
_cell_angle_alpha  89.99967
_cell_angle_beta   89.99976
_cell_angle_gamma  89.21975
_cell_volume       149.66727
_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 0.76762 1.00000
  Li2 Li 0.50000 0.50000 0.23238 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.19509 0.80414 0.22444 1.00000
  F2 F 0.71484 0.71600 1.00000 1.00000
  F3 F 0.80490 0.19585 0.22444 1.00000
  F4 F 0.80491 0.19586 0.77556 1.00000
  F5 F 0.28516 0.28400 0.00000 1.00000
  F6 F 0.19510 0.80415 0.77556 1.00000
  F7 F 0.68441 0.68629 0.50000 1.00000
  F8 F 0.31559 0.31371 0.50000 1.00000
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