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TbScBr3

Alexandria ALEX

Alex-ID: agm005907693 · Space group: C2/m (#12)

Basic Information

Formula
TbScBr3
Alex-ID
agm005907693
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.54
ų
Cell a
3.7658
Å
Cell b
9.3648
Å
Cell c
9.8612
Å
α angle
72.39
°
β angle
78.99
°
γ angle
78.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScBr3
Tb
2.00 · 20.0%
Sc
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-1.4544
eV/atom
Corrected total energy
-46.5092
eV
Raw total energy
-46.5092
eV

Electronic Structure

Indirect band gap
0.5793
eV
Direct band gap
0.6956
eV
DOS at Fermi level
-0.2001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5190_spg12

Decomposition

Sc TbBr3

Computed at

2023-07-05 16:56:23.674554

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: agm005907693).

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 agm005907693
data_agm005907693
_cell_length_a     3.76584
_cell_length_b     9.36481
_cell_length_c     9.86120
_cell_angle_alpha  72.39474
_cell_angle_beta   78.99223
_cell_angle_gamma  78.40083
_cell_volume       321.54148
_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
  Tb1 Tb 0.13429 0.01198 0.71944 1.00000
  Tb2 Tb 0.86571 0.98802 0.28056 1.00000
  Sc1 Sc 0.43394 0.17078 0.96134 1.00000
  Sc2 Sc 0.56606 0.82922 0.03866 1.00000
  Br1 Br 0.66677 0.17441 0.49205 1.00000
  Br2 Br 0.33323 0.82559 0.50795 1.00000
  Br3 Br 0.20442 0.70484 0.88632 1.00000
  Br4 Br 0.79558 0.29516 0.11368 1.00000
  Br5 Br 0.96635 0.31218 0.75512 1.00000
  Br6 Br 0.03365 0.68782 0.24488 1.00000
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