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PaTl2Br5

Alexandria ALEX

Alex-ID: agm003468892 · Space group: Cm (#8)

Basic Information

Formula
PaTl2Br5
Alex-ID
agm003468892
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
374.00
ų
Cell a
8.7052
Å
Cell b
7.0554
Å
Cell c
8.8318
Å
α angle
122.06
°
β angle
119.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2Br5
Pa
1.00 · 12.5%
Tl
2.00 · 25.0%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-1.0124
eV/atom
Corrected total energy
-30.6950
eV
Raw total energy
-30.6950
eV

Electronic Structure

Indirect band gap
0.4081
eV
Direct band gap
0.4127
eV
DOS at Fermi level
0.7361
Total magnetisation
2.0317
μB

Additional Information

Prototype ID

AB2C5_481_spg8

Decomposition

Pa(TlBr3)2 Pa Tl

Computed at

2022-05-02 17:54:31.178031

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: agm003468892).

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 agm003468892
data_agm003468892
_cell_length_a     8.70523
_cell_length_b     7.05542
_cell_length_c     8.83181
_cell_angle_alpha  122.06195
_cell_angle_beta   119.52390
_cell_angle_gamma  89.99946
_cell_volume       374.00122
_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
  Pa1 Pa 0.99404 0.97496 0.98809 1.00000
  Tl1 Tl 0.18746 0.81468 0.37491 1.00000
  Tl2 Tl 0.62666 0.05577 0.25333 1.00000
  Br1 Br 0.90290 0.35063 0.23976 1.00000
  Br2 Br 0.33684 0.35061 0.23973 1.00000
  Br3 Br 0.73544 0.65646 0.93014 1.00000
  Br4 Br 0.19470 0.65645 0.93013 1.00000
  Br5 Br 0.79896 0.91746 0.59792 1.00000
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