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ScAlF2

Alexandria ALEX

Alex-ID: agm005492085 · Space group: I-42d (#122)

Basic Information

Formula
ScAlF2
Alex-ID
agm005492085
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.09
ų
Cell a
6.9413
Å
Cell b
6.9413
Å
Cell c
6.9413
Å
α angle
134.94
°
β angle
134.94
°
γ angle
65.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlF2
Sc
2.00 · 25.0%
Al
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8684
eV/atom
Formation energy
-2.1611
eV/atom
Corrected total energy
-43.1251
eV
Raw total energy
-43.1251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
4.6690
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

ABC2_433_spg141

Decomposition

ScAl3 ScF3

Computed at

2023-03-18 22:32:11.262222

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: agm005492085).

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 agm005492085
data_agm005492085
_cell_length_a     6.94126
_cell_length_b     6.94126
_cell_length_c     6.94126
_cell_angle_alpha  134.93564
_cell_angle_beta   134.93564
_cell_angle_gamma  65.63021
_cell_volume       165.09296
_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 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  F1 F 0.81248 0.12500 0.18748 1.00000
  F2 F 0.93752 0.62500 0.81252 1.00000
  F3 F 0.87500 0.06248 0.68748 1.00000
  F4 F 0.37500 0.18752 0.31252 1.00000
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