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Sc2I4F

Alexandria ALEX

Alex-ID: agm040472845 · Space group: P-1 (#2)

Basic Information

Formula
Sc2I4F
Alex-ID
agm040472845
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
254.46
ų
Cell a
4.0133
Å
Cell b
7.7832
Å
Cell c
8.6274
Å
α angle
84.73
°
β angle
77.88
°
γ angle
75.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2I4F
Sc
2.00 · 28.6%
I
4.00 · 57.1%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.7642
eV/atom
Corrected total energy
-32.6333
eV
Raw total energy
-32.6333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1794
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_1888_spg12

Decomposition

Sc2I3 ScI3 ScF3

Computed at

2025-06-12 01:59:44

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: agm040472845).

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 agm040472845
data_agm040472845
_cell_length_a     4.01328
_cell_length_b     7.78325
_cell_length_c     8.62741
_cell_angle_alpha  84.72590
_cell_angle_beta   77.88145
_cell_angle_gamma  75.13782
_cell_volume       254.46220
_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 0.40681 0.75835 0.41933 1.00000
  Sc2 Sc 0.59319 0.24165 0.58067 1.00000
  I1 I 0.24644 0.15614 0.33497 1.00000
  I2 I 0.03834 0.71147 0.17915 1.00000
  I3 I 0.75356 0.84386 0.66503 1.00000
  I4 I 0.96166 0.28853 0.82085 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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