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Cs4K2DyGaF12

Alexandria ALEX

Alex-ID: agm011307901 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4K2DyGaF12
Alex-ID
agm011307901
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
462.09
ų
Cell a
12.7953
Å
Cell b
12.7953
Å
Cell c
12.7953
Å
α angle
29.94
°
β angle
29.94
°
γ angle
29.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K2DyGaF12
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Dy
1.00 · 5.0%
Ga
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-3.3356
eV/atom
Corrected total energy
-97.0223
eV
Raw total energy
-97.0223
eV

Electronic Structure

Indirect band gap
5.5550
eV
Direct band gap
5.5550
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1310
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Cs2KGaF6 Cs2KDyF6

Computed at

2024-12-26 12:52:02

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: agm011307901).

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 agm011307901
data_agm011307901
_cell_length_a     12.79529
_cell_length_b     12.79529
_cell_length_c     12.79529
_cell_angle_alpha  29.93723
_cell_angle_beta   29.93723
_cell_angle_gamma  29.93723
_cell_volume       462.09028
_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
  Cs1 Cs 0.70206 0.70206 0.70206 1.00000
  Cs2 Cs 0.29794 0.29794 0.29794 1.00000
  Cs3 Cs 0.85963 0.85963 0.85963 1.00000
  Cs4 Cs 0.14037 0.14037 0.14037 1.00000
  K1 K 0.58896 0.58896 0.58896 1.00000
  K2 K 0.41104 0.41104 0.41104 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  F1 F 0.80743 0.39247 0.39247 1.00000
  F2 F 0.39247 0.39247 0.80743 1.00000
  F3 F 0.39247 0.80743 0.39247 1.00000
  F4 F 0.19257 0.60753 0.60753 1.00000
  F5 F 0.60753 0.60753 0.19257 1.00000
  F6 F 0.60753 0.19257 0.60753 1.00000
  F7 F 0.71631 0.19184 0.19184 1.00000
  F8 F 0.19184 0.19184 0.71631 1.00000
  F9 F 0.19184 0.71631 0.19184 1.00000
  F10 F 0.28369 0.80816 0.80816 1.00000
  F11 F 0.80816 0.80816 0.28369 1.00000
  F12 F 0.80816 0.28369 0.80816 1.00000
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