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PdI3Br

Alexandria ALEX

Alex-ID: agm005778200 · Space group: P2_1/c (#14)

Basic Information

Formula
PdI3Br
Alex-ID
agm005778200
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
973.14
ų
Cell a
13.2101
Å
Cell b
5.1023
Å
Cell c
18.5613
Å
α angle
128.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdI3Br
Pd
4.00 · 20.0%
I
12.00 · 60.0%
Br
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.1224
eV/atom
Corrected total energy
-48.5121
eV
Raw total energy
-48.5121
eV

Electronic Structure

Indirect band gap
0.7102
eV
Direct band gap
0.7163
eV
DOS at Fermi level
-0.9839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7439_spg14

Decomposition

PdI2 I PdBr2

Computed at

2023-07-03 09:26:49.230255

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: agm005778200).

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 agm005778200
data_agm005778200
_cell_length_a     13.21005
_cell_length_b     5.10233
_cell_length_c     18.56126
_cell_angle_alpha  128.93566
_cell_angle_beta   89.99988
_cell_angle_gamma  90.00004
_cell_volume       973.14437
_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
  Pd1 Pd 0.07693 0.63109 0.39923 1.00000
  Pd2 Pd 0.92307 0.36891 0.60077 1.00000
  Pd3 Pd 0.57693 0.36891 0.10077 1.00000
  Pd4 Pd 0.42307 0.63109 0.89923 1.00000
  I1 I 0.11392 0.19454 0.56351 1.00000
  I2 I 0.88608 0.80546 0.43649 1.00000
  I3 I 0.61392 0.80546 0.93649 1.00000
  I4 I 0.38608 0.19454 0.06351 1.00000
  I5 I 0.40317 0.77816 0.47120 1.00000
  I6 I 0.59683 0.22184 0.52880 1.00000
  I7 I 0.90317 0.22184 0.02880 1.00000
  I8 I 0.09683 0.77816 0.97120 1.00000
  I9 I 0.75411 0.63470 0.16392 1.00000
  I10 I 0.24589 0.36530 0.83608 1.00000
  I11 I 0.25411 0.36530 0.33608 1.00000
  I12 I 0.74589 0.63470 0.66392 1.00000
  Br1 Br 0.94977 0.91319 0.75736 1.00000
  Br2 Br 0.05023 0.08681 0.24264 1.00000
  Br3 Br 0.44977 0.08681 0.74264 1.00000
  Br4 Br 0.55023 0.91319 0.25736 1.00000
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