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TlPdBr3

Alexandria ALEX

Alex-ID: agm003707362 · Space group: P-1 (#2)

Basic Information

Formula
TlPdBr3
Alex-ID
agm003707362
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
352.39
ų
Cell a
6.7074
Å
Cell b
7.8485
Å
Cell c
7.7457
Å
α angle
96.76
°
β angle
119.33
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPdBr3
Tl
2.00 · 20.0%
Pd
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.5258
eV/atom
Corrected total energy
-30.4139
eV
Raw total energy
-30.4139
eV

Electronic Structure

Indirect band gap
0.8635
eV
Direct band gap
0.9369
eV
DOS at Fermi level
-0.0942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5224_spg2

Decomposition

Tl2PdBr4 PdBr2

Computed at

2022-04-15 13:03:24.356388

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: agm003707362).

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 agm003707362
data_agm003707362
_cell_length_a     6.70742
_cell_length_b     7.84847
_cell_length_c     7.74569
_cell_angle_alpha  96.76335
_cell_angle_beta   119.32653
_cell_angle_gamma  83.71134
_cell_volume       352.39183
_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 0.34391 0.92141 0.33242 1.00000
  Tl2 Tl 0.64170 0.38008 0.15139 1.00000
  Pd1 Pd 0.99268 0.15078 0.74204 1.00000
  Pd2 Pd 0.99277 0.65078 0.74196 1.00000
  Br1 Br 0.13786 0.28581 0.08408 1.00000
  Br2 Br 0.84753 0.01584 0.40001 1.00000
  Br3 Br 0.38485 0.75000 0.94957 1.00000
  Br4 Br 0.83106 0.92566 0.82716 1.00000
  Br5 Br 0.15439 0.37580 0.65699 1.00000
  Br6 Br 0.60066 0.55159 0.53415 1.00000
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