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Te2Pd3Br2

Alexandria ALEX

Alex-ID: agm003309072 · Space group: C2/m (#12)

Basic Information

Formula
Te2Pd3Br2
Alex-ID
agm003309072
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.79
ų
Cell a
3.6714
Å
Cell b
7.3523
Å
Cell c
6.8976
Å
α angle
102.63
°
β angle
105.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pd3Br2
Te
2.00 · 28.6%
Pd
3.00 · 42.9%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.2051
eV/atom
Corrected total energy
-26.6433
eV
Raw total energy
-26.6433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.9575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Te3(PdBr)4 Te2Pd3 PdBr2

Computed at

2022-01-23 05:04:27.234720

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: agm003309072).

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 agm003309072
data_agm003309072
_cell_length_a     3.67139
_cell_length_b     7.35228
_cell_length_c     6.89761
_cell_angle_alpha  102.63086
_cell_angle_beta   105.43440
_cell_angle_gamma  90.00000
_cell_volume       174.79411
_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 0.86281 0.66711 0.72563 1.00000
  Te2 Te 0.13719 0.33289 0.27437 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.76834 0.28803 0.53668 1.00000
  Pd3 Pd 0.23166 0.71197 0.46332 1.00000
  Br1 Br 0.61235 0.82923 0.22471 1.00000
  Br2 Br 0.38765 0.17077 0.77529 1.00000
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