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DyCr2F8

Alexandria ALEX

Alex-ID: agm005998470 · Space group: C2/m (#12)

Basic Information

Formula
DyCr2F8
Alex-ID
agm005998470
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.77
ų
Cell a
4.3828
Å
Cell b
7.2118
Å
Cell c
6.1112
Å
α angle
126.16
°
β angle
87.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCr2F8
Cr
2.00 · 18.2%
F
8.00 · 72.7%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-3.4314
eV/atom
Corrected total energy
-72.9608
eV
Raw total energy
-68.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.5145
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

DyCrF6 CrF2

Computed at

2023-10-15 13:13:40.101213

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: agm005998470).

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 agm005998470
data_agm005998470
_cell_length_a     4.38276
_cell_length_b     7.21184
_cell_length_c     6.11118
_cell_angle_alpha  126.16477
_cell_angle_beta   87.83614
_cell_angle_gamma  89.99628
_cell_volume       155.77213
_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
  Cr1 Cr 0.26033 0.38122 0.76246 1.00000
  Cr2 Cr 0.73967 0.61878 0.23752 1.00000
  F1 F 0.24494 0.58792 0.17570 1.00000
  F2 F 0.75506 0.41208 0.82427 1.00000
  F3 F 0.75274 0.87768 0.21091 1.00000
  F4 F 0.26041 0.18321 0.36655 1.00000
  F5 F 0.24714 0.66668 0.78900 1.00000
  F6 F 0.24726 0.12233 0.78908 1.00000
  F7 F 0.73960 0.81678 0.63343 1.00000
  F8 F 0.75286 0.33332 0.21100 1.00000
  Dy1 Dy 0.00000 0.00000 0.99999 1.00000
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