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ScCuBr

Alexandria ALEX

Alex-ID: agm002016522 · Space group: C2/m (#12)

Basic Information

Formula
ScCuBr
Alex-ID
agm002016522
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.34
ų
Cell a
3.9372
Å
Cell b
4.1051
Å
Cell c
10.4539
Å
α angle
81.41
°
β angle
79.30
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCuBr
Sc
2.00 · 33.3%
Cu
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.7974
eV/atom
Corrected total energy
-29.1130
eV
Raw total energy
-29.1130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.0249
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

ScCu2 ScCu ScBr3

Computed at

2021-11-13 03:57:50.252913

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: agm002016522).

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 agm002016522
data_agm002016522
_cell_length_a     3.93723
_cell_length_b     4.10506
_cell_length_c     10.45390
_cell_angle_alpha  81.40942
_cell_angle_beta   79.30486
_cell_angle_gamma  61.35071
_cell_volume       145.34243
_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 0.53927 0.07591 0.84388 1.00000
  Sc2 Sc 0.46073 0.92409 0.15612 1.00000
  Cu1 Cu 0.83808 0.32401 0.99992 1.00000
  Cu2 Cu 0.16192 0.67599 0.00008 1.00000
  Br1 Br 0.72617 0.23165 0.32043 1.00000
  Br2 Br 0.27383 0.76835 0.67957 1.00000
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