Navigation

HEAS Data Platform · Materials Science Database

CsScVF6

Alexandria ALEX

Alex-ID: agm005072201 · Space group: Imma (#74)

Basic Information

Formula
CsScVF6
Alex-ID
agm005072201
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
325.36
ų
Cell a
7.7939
Å
Cell b
7.6604
Å
Cell c
7.7172
Å
α angle
119.76
°
β angle
120.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScVF6
Cs
2.00 · 11.1%
Sc
2.00 · 11.1%
V
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6252
eV/atom
Corrected total energy
-114.9127
eV
Raw total energy
-111.5487
eV

Electronic Structure

Indirect band gap
1.7677
eV
Direct band gap
1.8181
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsScVF6

Computed at

2022-08-07 11:10:09.183644

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: agm005072201).

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 agm005072201
data_agm005072201
_cell_length_a     7.79389
_cell_length_b     7.66041
_cell_length_c     7.71717
_cell_angle_alpha  119.75702
_cell_angle_beta   120.32945
_cell_angle_gamma  90.00000
_cell_volume       325.36444
_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 0.85972 0.60972 0.71944 1.00000
  Cs2 Cs 0.14028 0.39028 0.28056 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  F1 F 0.42146 0.67146 0.84293 1.00000
  F2 F 0.81137 0.06137 0.62274 1.00000
  F3 F 0.82585 0.06635 0.25358 1.00000
  F4 F 0.42773 0.68723 0.25358 1.00000
  F5 F 0.42773 0.06635 0.25358 1.00000
  F6 F 0.82585 0.68723 0.25358 1.00000
  F7 F 0.57854 0.32854 0.15707 1.00000
  F8 F 0.18863 0.93863 0.37726 1.00000
  F9 F 0.17415 0.93365 0.74642 1.00000
  F10 F 0.57227 0.31277 0.74642 1.00000
  F11 F 0.57227 0.93365 0.74642 1.00000
  F12 F 0.17415 0.31277 0.74642 1.00000
Get direct link