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DyTlBr3

Alexandria ALEX

Alex-ID: agm002257635 · Space group: Cmcm (#63)

Basic Information

Formula
DyTlBr3
Alex-ID
agm002257635
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
347.56
ų
Cell a
3.7184
Å
Cell b
8.6707
Å
Cell c
11.0365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlBr3
Tl
2.00 · 20.0%
Br
6.00 · 60.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-1.3136
eV/atom
Corrected total energy
-37.1138
eV
Raw total energy
-37.1138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
2.5369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Tl DyBr3

Computed at

2018-10-05 22:47:02

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: agm002257635).

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 agm002257635
data_agm002257635
_cell_length_a     3.71843
_cell_length_b     8.67069
_cell_length_c     11.03655
_cell_angle_alpha  89.99698
_cell_angle_beta   90.00005
_cell_angle_gamma  102.37796
_cell_volume       347.56188
_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 0.27210 0.54358 0.00000 1.00000
  Tl2 Tl 0.72791 0.45642 0.50000 1.00000
  Br1 Br 0.37446 0.74862 0.28633 1.00000
  Br2 Br 0.62555 0.25141 0.78634 1.00000
  Br3 Br 0.37445 0.74859 0.71366 1.00000
  Br4 Br 0.62554 0.25138 0.21367 1.00000
  Br5 Br 0.96260 0.92496 0.00001 1.00000
  Br6 Br 0.03740 0.07504 0.49999 1.00000
  Dy1 Dy 1.00000 1.00000 0.25000 1.00000
  Dy2 Dy 1.00000 1.00000 0.75000 1.00000
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