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Li2GdDyF8

Alexandria ALEX

Alex-ID: agm002284239 · Space group: I-4 (#82)

Basic Information

Formula
Li2GdDyF8
Alex-ID
agm002284239
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
151.37
ų
Cell a
5.2642
Å
Cell b
5.2627
Å
Cell c
6.6115
Å
α angle
113.46
°
β angle
113.48
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GdDyF8
F
8.00 · 66.7%
Gd
1.00 · 8.3%
Li
2.00 · 16.7%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-4.0544
eV/atom
Corrected total energy
-82.5289
eV
Raw total energy
-82.5289
eV

Electronic Structure

Indirect band gap
4.6068
eV
Direct band gap
4.6083
eV
DOS at Fermi level
0.0000
Total magnetisation
6.9373
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

LiDyF4 LiGdF4

Computed at

2019-01-04 17:54:07

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: agm002284239).

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 agm002284239
data_agm002284239
_cell_length_a     5.26421
_cell_length_b     5.26271
_cell_length_c     6.61151
_cell_angle_alpha  113.46476
_cell_angle_beta   113.47506
_cell_angle_gamma  89.96925
_cell_volume       151.36799
_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
  F1 F 0.61400 0.99532 0.66537 1.00000
  F2 F 0.13912 0.25110 0.84010 1.00000
  F3 F 0.00509 0.94869 0.33470 1.00000
  F4 F 0.32967 0.38606 0.33476 1.00000
  F5 F 0.05131 0.67014 0.66531 1.00000
  F6 F 0.74863 0.29895 0.15980 1.00000
  F7 F 0.70108 0.58899 0.84013 1.00000
  F8 F 0.41118 0.86086 0.15981 1.00000
  Gd1 Gd 0.75000 0.24997 0.49993 1.00000
  Li1 Li 0.25021 0.75015 0.50031 1.00000
  Li2 Li 0.49983 0.49988 0.99968 1.00000
  Dy1 Dy 0.00002 0.00003 0.00002 1.00000
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