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ScBr3F5

Alexandria ALEX

Alex-ID: agm072264293 · Space group: P1 (#1)

Basic Information

Formula
ScBr3F5
Alex-ID
agm072264293
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.88
ų
Cell a
3.2314
Å
Cell b
6.7911
Å
Cell c
10.6018
Å
α angle
115.64
°
β angle
82.95
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBr3F5
Sc
1.00 · 11.1%
Br
3.00 · 33.3%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-2.2126
eV/atom
Corrected total energy
-38.3660
eV
Raw total energy
-38.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.8768
Total magnetisation
0.1094
μB

Additional Information

Prototype ID

AB3C5_1103_spg1

Decomposition

BrF3 Br ScF3

Computed at

2024-09-24 11:02:27.277736

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: agm072264293).

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 agm072264293
data_agm072264293
_cell_length_a     3.23139
_cell_length_b     6.79111
_cell_length_c     10.60179
_cell_angle_alpha  115.63984
_cell_angle_beta   82.94783
_cell_angle_gamma  90.37423
_cell_volume       207.87560
_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 0.74929 0.05845 0.72190 1.00000
  Br1 Br 0.94121 0.47553 0.27662 1.00000
  Br2 Br 0.62734 0.78082 0.98734 1.00000
  Br3 Br 0.86860 0.35632 0.45152 1.00000
  F1 F 0.55384 0.72377 0.14494 1.00000
  F2 F 0.79026 0.25602 0.62975 1.00000
  F3 F 0.70907 0.84231 0.81134 1.00000
  F4 F 0.29566 0.88932 0.60122 1.00000
  F5 F 0.20072 0.21586 0.84769 1.00000
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