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Sc2Br3Cl

Alexandria ALEX

Alex-ID: agm005688103 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Br3Cl
Alex-ID
agm005688103
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.55
ų
Cell a
3.7135
Å
Cell b
8.1136
Å
Cell c
12.1593
Å
α angle
75.53
°
β angle
81.22
°
γ angle
76.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Br3Cl
Sc
4.00 · 33.3%
Br
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.7088
eV/atom
Corrected total energy
-58.3767
eV
Raw total energy
-58.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
7.6963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

Sc2Br3 Sc2Cl3 ScBr3

Computed at

2023-08-17 08:01:01.610100

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: agm005688103).

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 agm005688103
data_agm005688103
_cell_length_a     3.71352
_cell_length_b     8.11359
_cell_length_c     12.15931
_cell_angle_alpha  75.53281
_cell_angle_beta   81.21639
_cell_angle_gamma  76.77087
_cell_volume       343.55110
_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 0.24543 0.63321 0.87592 1.00000
  Sc2 Sc 0.75457 0.36679 0.12408 1.00000
  Sc3 Sc 0.74496 0.87719 0.63289 1.00000
  Sc4 Sc 0.25504 0.12281 0.36711 1.00000
  Br1 Br 0.12500 0.97869 0.77131 1.00000
  Br2 Br 0.87500 0.02131 0.22869 1.00000
  Br3 Br 0.36825 0.28662 0.97687 1.00000
  Br4 Br 0.63175 0.71338 0.02313 1.00000
  Br5 Br 0.63665 0.21645 0.51025 1.00000
  Br6 Br 0.36335 0.78355 0.48975 1.00000
  Cl1 Cl 0.84887 0.55920 0.74305 1.00000
  Cl2 Cl 0.15113 0.44080 0.25695 1.00000
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