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Te5PdBr3

Alexandria ALEX

Alex-ID: agm072444585 · Space group: P1 (#1)

Basic Information

Formula
Te5PdBr3
Alex-ID
agm072444585
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
400.13
ų
Cell a
6.1677
Å
Cell b
11.5425
Å
Cell c
10.0692
Å
α angle
118.30
°
β angle
70.21
°
γ angle
140.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5PdBr3
Te
5.00 · 55.6%
Pd
1.00 · 11.1%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.1533
eV/atom
Corrected total energy
-27.2997
eV
Raw total energy
-27.2997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1530_spg8

Decomposition

Te2Br Te2Pd TeBr4

Computed at

2024-09-25 22:16:38.678218

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: agm072444585).

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 agm072444585
data_agm072444585
_cell_length_a     6.16770
_cell_length_b     11.54250
_cell_length_c     10.06917
_cell_angle_alpha  118.29517
_cell_angle_beta   70.20655
_cell_angle_gamma  140.60102
_cell_volume       400.13033
_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
  Te1 Te 0.23362 0.94871 0.08147 1.00000
  Te2 Te 0.91641 0.48904 0.63461 1.00000
  Te3 Te 0.55342 0.90078 0.83451 1.00000
  Te4 Te 0.23966 0.22347 0.11767 1.00000
  Te5 Te 0.46092 0.49846 0.74913 1.00000
  Pd1 Pd 0.83042 0.86290 0.92832 1.00000
  Br1 Br 0.74450 0.36181 0.90056 1.00000
  Br2 Br 0.19679 0.62574 0.41663 1.00000
  Br3 Br 0.82436 0.08905 0.33727 1.00000
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