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CsNaScF6

Alexandria ALEX

Alex-ID: agm005072097 · Space group: Imma (#74)

Basic Information

Formula
CsNaScF6
Alex-ID
agm005072097
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
335.21
ų
Cell a
7.3075
Å
Cell b
7.9784
Å
Cell c
7.8944
Å
α angle
120.35
°
β angle
117.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaScF6
Cs
2.00 · 11.1%
Na
2.00 · 11.1%
Sc
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-3.2727
eV/atom
Corrected total energy
-92.9696
eV
Raw total energy
-92.9696
eV

Electronic Structure

Indirect band gap
0.0072
eV
Direct band gap
0.0089
eV
DOS at Fermi level
11.8911
Total magnetisation
2.0185
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsF3 Cs2NaSc3F12 Na3ScF6

Computed at

2022-08-07 09:21:56.477816

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: agm005072097).

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 agm005072097
data_agm005072097
_cell_length_a     7.30748
_cell_length_b     7.97837
_cell_length_c     7.89441
_cell_angle_alpha  120.35242
_cell_angle_beta   117.56963
_cell_angle_gamma  90.00000
_cell_volume       335.21378
_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 0.86232 0.61232 0.72463 1.00000
  Cs2 Cs 0.13768 0.38768 0.27537 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 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 0.45940 0.70940 0.91881 1.00000
  F2 F 0.87634 0.12634 0.75269 1.00000
  F3 F 0.81629 0.09250 0.24898 1.00000
  F4 F 0.43269 0.65648 0.24898 1.00000
  F5 F 0.43269 0.09250 0.24898 1.00000
  F6 F 0.81629 0.65648 0.24898 1.00000
  F7 F 0.54060 0.29060 0.08119 1.00000
  F8 F 0.12366 0.87366 0.24731 1.00000
  F9 F 0.18371 0.90750 0.75102 1.00000
  F10 F 0.56731 0.34352 0.75102 1.00000
  F11 F 0.56731 0.90750 0.75102 1.00000
  F12 F 0.18371 0.34352 0.75102 1.00000
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