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Sc2TeBr3

Alexandria ALEX

Alex-ID: agm005877498 · Space group: C2/m (#12)

Basic Information

Formula
Sc2TeBr3
Alex-ID
agm005877498
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.67
ų
Cell a
3.8953
Å
Cell b
8.2352
Å
Cell c
12.7323
Å
α angle
76.41
°
β angle
81.20
°
γ angle
76.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TeBr3
Sc
4.00 · 33.3%
Te
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-1.4745
eV/atom
Corrected total energy
-59.3403
eV
Raw total energy
-59.3403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
7.8206
Total magnetisation
0.0427
μB

Additional Information

Prototype ID

AB2C3_2179_spg12

Decomposition

ScTe ScBr3

Computed at

2023-08-24 18:19:58.548142

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: agm005877498).

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 agm005877498
data_agm005877498
_cell_length_a     3.89528
_cell_length_b     8.23517
_cell_length_c     12.73226
_cell_angle_alpha  76.40828
_cell_angle_beta   81.20096
_cell_angle_gamma  76.31976
_cell_volume       383.67230
_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 0.26387 0.61216 0.86011 1.00000
  Sc2 Sc 0.73613 0.38784 0.13989 1.00000
  Sc3 Sc 0.75984 0.85733 0.62300 1.00000
  Sc4 Sc 0.24016 0.14267 0.37700 1.00000
  Te1 Te 0.88465 0.50577 0.72493 1.00000
  Te2 Te 0.11535 0.49423 0.27507 1.00000
  Br1 Br 0.14735 0.94871 0.75659 1.00000
  Br2 Br 0.85265 0.05129 0.24341 1.00000
  Br3 Br 0.35192 0.29507 0.00110 1.00000
  Br4 Br 0.64808 0.70493 0.99890 1.00000
  Br5 Br 0.63977 0.20005 0.52041 1.00000
  Br6 Br 0.36023 0.79995 0.47959 1.00000
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