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Sc2Br2Cl

Alexandria ALEX

Alex-ID: agm005877177 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Br2Cl
Alex-ID
agm005877177
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.73
ų
Cell a
3.5561
Å
Cell b
10.5628
Å
Cell c
9.2130
Å
α angle
104.88
°
β angle
101.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Br2Cl
Sc
4.00 · 40.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-1.4541
eV/atom
Corrected total energy
-49.0666
eV
Raw total energy
-49.0666
eV

Electronic Structure

Indirect band gap
0.0391
eV
Direct band gap
0.1348
eV
DOS at Fermi level
3.9182
Total magnetisation
2.0755
μB

Additional Information

Prototype ID

AB2C2_2590_spg12

Decomposition

Sc2Br3 Sc2Cl3

Computed at

2023-08-03 15:01:43.160808

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: agm005877177).

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 agm005877177
data_agm005877177
_cell_length_a     3.55608
_cell_length_b     10.56282
_cell_length_c     9.21304
_cell_angle_alpha  104.87546
_cell_angle_beta   101.12746
_cell_angle_gamma  90.00000
_cell_volume       327.72830
_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 0.20746 0.12720 0.41492 1.00000
  Sc2 Sc 0.79254 0.87280 0.58508 1.00000
  Sc3 Sc 0.32435 0.64416 0.64870 1.00000
  Sc4 Sc 0.67565 0.35584 0.35130 1.00000
  Br1 Br 0.07383 0.20422 0.14767 1.00000
  Br2 Br 0.92617 0.79578 0.85233 1.00000
  Br3 Br 0.34808 0.08547 0.69617 1.00000
  Br4 Br 0.65192 0.91453 0.30383 1.00000
  Cl1 Cl 0.17561 0.54055 0.35122 1.00000
  Cl2 Cl 0.82439 0.45945 0.64878 1.00000
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