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YbTlBr3

Alexandria ALEX

Alex-ID: agm002201546 · Space group: Cmcm (#63)

Basic Information

Formula
YbTlBr3
Alex-ID
agm002201546
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
335.80
ų
Cell a
4.2770
Å
Cell b
7.5120
Å
Cell c
10.9024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbTlBr3
Tl
2.00 · 20.0%
Yb
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6120
eV/atom
Corrected total energy
-33.9422
eV
Raw total energy
-33.9422
eV

Electronic Structure

Indirect band gap
3.7295
eV
Direct band gap
3.7912
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

YbTlBr3

Computed at

2018-07-09 09:23:12

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: agm002201546).

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 agm002201546
data_agm002201546
_cell_length_a     4.27697
_cell_length_b     7.51203
_cell_length_c     10.90242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.53255
_cell_volume       335.79912
_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
  Tl1 Tl 0.26174 0.52233 0.00000 1.00000
  Tl2 Tl 0.73826 0.47767 0.50000 1.00000
  Yb1 Yb 1.00000 1.00000 0.25000 1.00000
  Yb2 Yb 1.00000 1.00000 0.75000 1.00000
  Br1 Br 0.36846 0.73684 0.29913 1.00000
  Br2 Br 0.63154 0.26316 0.79913 1.00000
  Br3 Br 0.36846 0.73684 0.70087 1.00000
  Br4 Br 0.63154 0.26316 0.20087 1.00000
  Br5 Br 0.93454 0.86831 0.00000 1.00000
  Br6 Br 0.06546 0.13169 0.50000 1.00000
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