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PaTe3Br5

Alexandria ALEX

Alex-ID: agm072838599 · Space group: P1 (#1)

Basic Information

Formula
PaTe3Br5
Alex-ID
agm072838599
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
407.49
ų
Cell a
4.5253
Å
Cell b
6.8975
Å
Cell c
13.7108
Å
α angle
105.16
°
β angle
96.97
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTe3Br5
Pa
1.00 · 11.1%
Te
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.7525
eV/atom
Corrected total energy
-34.0604
eV
Raw total energy
-34.0604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.1061
Total magnetisation
-1.0242
μB

Additional Information

Prototype ID

AB3C5_1101_spg1

Decomposition

PaBr5 Te

Computed at

2024-09-23 21:46:41.201122

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: agm072838599).

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 agm072838599
data_agm072838599
_cell_length_a     4.52533
_cell_length_b     6.89746
_cell_length_c     13.71076
_cell_angle_alpha  105.15552
_cell_angle_beta   96.97090
_cell_angle_gamma  94.27228
_cell_volume       407.49126
_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 0.94923 0.02208 0.00729 1.00000
  Te1 Te 0.12817 0.68043 0.61123 1.00000
  Te2 Te 0.38771 0.73794 0.44828 1.00000
  Te3 Te 0.65278 0.40030 0.50963 1.00000
  Br1 Br 0.09279 0.06830 0.40554 1.00000
  Br2 Br 0.85689 0.66057 0.86243 1.00000
  Br3 Br 0.03554 0.38796 0.14377 1.00000
  Br4 Br 0.42328 0.14690 0.90110 1.00000
  Br5 Br 0.47362 0.89552 0.11074 1.00000
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