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ScTl(CdBr4)2

Alexandria ALEX

Alex-ID: agm004907360 · Space group: C2/m (#12)

Basic Information

Formula
ScTl(CdBr4)2
Alex-ID
agm004907360
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.03
ų
Cell a
6.7704
Å
Cell b
6.7627
Å
Cell c
9.2989
Å
α angle
80.97
°
β angle
81.12
°
γ angle
79.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTl(CdBr4)2
Sc
1.00 · 8.3%
Tl
1.00 · 8.3%
Cd
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.0773
eV/atom
Corrected total energy
-36.8561
eV
Raw total energy
-36.8561
eV

Electronic Structure

Indirect band gap
2.2563
eV
Direct band gap
2.4737
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_207_spg8

Decomposition

Sc(TlBr2)3 ScBr3 CdBr2

Computed at

2023-01-06 20:20:15.205572

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: agm004907360).

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 agm004907360
data_agm004907360
_cell_length_a     6.77044
_cell_length_b     6.76271
_cell_length_c     9.29886
_cell_angle_alpha  80.96883
_cell_angle_beta   81.11600
_cell_angle_gamma  79.56453
_cell_volume       410.03476
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.43376 0.43165 0.73024 1.00000
  Cd2 Cd 0.56624 0.56835 0.26976 1.00000
  Br1 Br 0.17917 0.75018 0.21343 1.00000
  Br2 Br 0.73991 0.74489 0.01129 1.00000
  Br3 Br 0.75422 0.18292 0.21229 1.00000
  Br4 Br 0.82083 0.24982 0.78657 1.00000
  Br5 Br 0.26009 0.25511 0.98871 1.00000
  Br6 Br 0.24578 0.81708 0.78771 1.00000
  Br7 Br 0.67371 0.67923 0.50233 1.00000
  Br8 Br 0.32629 0.32077 0.49767 1.00000
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