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DyScF5

Alexandria ALEX

Alex-ID: agm003758971 · Space group: C2/c (#15)

Basic Information

Formula
DyScF5
Alex-ID
agm003758971
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.11
ų
Cell a
5.8304
Å
Cell b
5.8304
Å
Cell c
7.5497
Å
α angle
71.35
°
β angle
71.35
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScF5
Dy
2.00 · 14.3%
Sc
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-4.0890
eV/atom
Corrected total energy
-93.3219
eV
Raw total energy
-93.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.7447
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC5_440_spg15

Decomposition

ScF3 Sc DyF3

Computed at

2022-04-19 17:15:35.368519

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: agm003758971).

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 agm003758971
data_agm003758971
_cell_length_a     5.83037
_cell_length_b     5.83037
_cell_length_c     7.54970
_cell_angle_alpha  71.34829
_cell_angle_beta   71.34829
_cell_angle_gamma  75.33018
_cell_volume       227.10848
_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 0.53144 0.46856 0.25000 1.00000
  Dy2 Dy 0.46856 0.53144 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  F1 F 0.77135 0.74433 0.12277 1.00000
  F2 F 0.31964 0.67430 0.47316 1.00000
  F3 F 0.74433 0.77135 0.62277 1.00000
  F4 F 0.84609 0.15391 0.25000 1.00000
  F5 F 0.32570 0.68036 0.02684 1.00000
  F6 F 0.67430 0.31964 0.97316 1.00000
  F7 F 0.15391 0.84609 0.75000 1.00000
  F8 F 0.25567 0.22865 0.37723 1.00000
  F9 F 0.68036 0.32570 0.52684 1.00000
  F10 F 0.22865 0.25567 0.87723 1.00000
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