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ScTlBr

Alexandria ALEX

Alex-ID: agm002132425 · Space group: C2/m (#12)

Basic Information

Formula
ScTlBr
Alex-ID
agm002132425
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.90
ų
Cell a
6.8194
Å
Cell b
3.4583
Å
Cell c
15.0290
Å
α angle
90.00
°
β angle
104.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlBr
Sc
4.00 · 33.3%
Tl
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-0.7140
eV/atom
Corrected total energy
-50.0509
eV
Raw total energy
-50.0508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
9.8137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4617_spg8

Decomposition

ScTl Tl ScBr3

Computed at

2021-11-13 03:37:39.136215

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: agm002132425).

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 agm002132425
data_agm002132425
_cell_length_a     6.81944
_cell_length_b     3.45833
_cell_length_c     15.02897
_cell_angle_alpha  90.00000
_cell_angle_beta   104.66277
_cell_angle_gamma  90.00000
_cell_volume       342.89858
_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 0.82589 0.00000 0.13231 1.00000
  Sc2 Sc 0.17411 0.00000 0.86769 1.00000
  Sc3 Sc 0.82589 0.50000 0.63231 1.00000
  Sc4 Sc 0.17411 0.50000 0.36769 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.76884 0.00000 0.76574 1.00000
  Br2 Br 0.23116 0.00000 0.23426 1.00000
  Br3 Br 0.76884 0.50000 0.26574 1.00000
  Br4 Br 0.23116 0.50000 0.73426 1.00000
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