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KCaScF6

Alexandria ALEX

Alex-ID: agm005072216 · Space group: Imma (#74)

Basic Information

Formula
KCaScF6
Alex-ID
agm005072216
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
301.85
ų
Cell a
7.4868
Å
Cell b
7.6231
Å
Cell c
7.5175
Å
α angle
120.47
°
β angle
119.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaScF6
K
2.00 · 11.1%
Ca
2.00 · 11.1%
Sc
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-3.9611
eV/atom
Corrected total energy
-107.2182
eV
Raw total energy
-107.2182
eV

Electronic Structure

Indirect band gap
5.9167
eV
Direct band gap
6.0307
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_143_spg74

Decomposition

KScF4 CaF2

Computed at

2022-08-07 01:52:21.067855

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: agm005072216).

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 agm005072216
data_agm005072216
_cell_length_a     7.48685
_cell_length_b     7.62314
_cell_length_c     7.51753
_cell_angle_alpha  120.46579
_cell_angle_beta   119.86507
_cell_angle_gamma  90.00000
_cell_volume       301.85252
_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
  K1 K 0.85734 0.60734 0.71468 1.00000
  K2 K 0.14266 0.39266 0.28532 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  F1 F 0.57224 0.82224 0.14448 1.00000
  F2 F 0.85996 0.10996 0.71991 1.00000
  F3 F 0.82227 0.16054 0.26301 1.00000
  F4 F 0.44074 0.60247 0.26301 1.00000
  F5 F 0.44074 0.16054 0.26301 1.00000
  F6 F 0.82227 0.60247 0.26301 1.00000
  F7 F 0.42776 0.17776 0.85552 1.00000
  F8 F 0.14004 0.89004 0.28009 1.00000
  F9 F 0.17773 0.83946 0.73699 1.00000
  F10 F 0.55926 0.39753 0.73699 1.00000
  F11 F 0.55926 0.83946 0.73699 1.00000
  F12 F 0.17773 0.39753 0.73699 1.00000
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