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ScCr3F12

Alexandria ALEX

Alex-ID: agm077415035 · Space group: R-3 (#148)

Basic Information

Formula
ScCr3F12
Alex-ID
agm077415035
Elements
3
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
223.18
ų
Cell a
6.6177
Å
Cell b
6.6177
Å
Cell c
6.6177
Å
α angle
109.46
°
β angle
109.46
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCr3F12
Sc
1.00 · 6.3%
Cr
3.00 · 18.8%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-3.3531
eV/atom
Corrected total energy
-105.8981
eV
Raw total energy
-99.8591
eV

Electronic Structure

Indirect band gap
2.6393
eV
Direct band gap
2.6571
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB3C12_45_spg229

Decomposition

ScCrF6 CrF3

Computed at

2025-01-14 12:45:03

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: agm077415035).

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 agm077415035
data_agm077415035
_cell_length_a     6.61771
_cell_length_b     6.61771
_cell_length_c     6.61771
_cell_angle_alpha  109.46205
_cell_angle_beta   109.46205
_cell_angle_gamma  109.46205
_cell_volume       223.17678
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  F1 F 0.91339 0.20288 0.71051 1.00000
  F2 F 0.80354 0.71546 0.50635 1.00000
  F3 F 0.28949 0.08661 0.79712 1.00000
  F4 F 0.19646 0.28454 0.49365 1.00000
  F5 F 0.71546 0.50635 0.80354 1.00000
  F6 F 0.20288 0.71051 0.91339 1.00000
  F7 F 0.28454 0.49365 0.19646 1.00000
  F8 F 0.08661 0.79712 0.28949 1.00000
  F9 F 0.49365 0.19646 0.28454 1.00000
  F10 F 0.79712 0.28949 0.08661 1.00000
  F11 F 0.50635 0.80354 0.71546 1.00000
  F12 F 0.71051 0.91339 0.20288 1.00000
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