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CsScVI6

Alexandria ALEX

Alex-ID: agm079123264 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsScVI6
Alex-ID
agm079123264
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
431.83
ų
Cell a
7.3818
Å
Cell b
7.3818
Å
Cell c
9.6605
Å
α angle
81.29
°
β angle
98.71
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScVI6
Cs
1.00 · 11.1%
Sc
1.00 · 11.1%
V
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-1.0322
eV/atom
Corrected total energy
-34.8974
eV
Raw total energy
-34.8974
eV

Electronic Structure

Indirect band gap
0.8704
eV
Direct band gap
0.9159
eV
DOS at Fermi level
-0.2356
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

Cs3Sc2I9 ScI3 VI2

Computed at

2025-01-10 03:48:02

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: agm079123264).

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 agm079123264
data_agm079123264
_cell_length_a     7.38178
_cell_length_b     7.38178
_cell_length_c     9.66054
_cell_angle_alpha  81.28896
_cell_angle_beta   98.71104
_cell_angle_gamma  59.48175
_cell_volume       431.83428
_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 0.91994 0.91994 0.00000 1.00000
  Sc1 Sc 0.75745 0.75745 0.50000 1.00000
  V1 V 0.08728 0.08728 0.50000 1.00000
  I1 I 0.99406 0.48644 0.32166 1.00000
  I2 I 0.48644 0.99406 0.67834 1.00000
  I3 I 0.85529 0.34741 0.67789 1.00000
  I4 I 0.34741 0.85529 0.32211 1.00000
  I5 I 0.70519 0.14506 0.32296 1.00000
  I6 I 0.14506 0.70519 0.67704 1.00000
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