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DyCrF6

Alexandria ALEX

Alex-ID: agm076189848 · Space group: Cm (#8)

Basic Information

Formula
DyCrF6
Alex-ID
agm076189848
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
132.35
ų
Cell a
5.3651
Å
Cell b
5.3651
Å
Cell c
5.3738
Å
α angle
70.01
°
β angle
109.99
°
γ angle
84.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCrF6
Dy
1.00 · 12.5%
Cr
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-3.7160
eV/atom
Corrected total energy
-52.4783
eV
Raw total energy
-50.4653
eV

Electronic Structure

Indirect band gap
3.8343
eV
Direct band gap
3.8343
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

DyCrF6

Computed at

2025-07-01 19:32:27

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: agm076189848).

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 agm076189848
data_agm076189848
_cell_length_a     5.36512
_cell_length_b     5.36512
_cell_length_c     5.37381
_cell_angle_alpha  70.00792
_cell_angle_beta   109.99208
_cell_angle_gamma  84.16574
_cell_volume       132.35325
_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
  Dy1 Dy 0.42113 0.57887 0.72322 1.00000
  Cr1 Cr 0.90543 0.09457 0.56013 1.00000
  F1 F 0.07511 0.92489 0.37253 1.00000
  F2 F 0.63251 0.36749 0.19084 1.00000
  F3 F 0.15408 0.33612 0.57497 1.00000
  F4 F 0.73697 0.26303 0.74882 1.00000
  F5 F 0.19620 0.80380 0.90155 1.00000
  F6 F 0.66388 0.84592 0.57497 1.00000
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