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Ba3PdI2

Alexandria ALEX

Alex-ID: agm040604477 · Space group: C2/m (#12)

Basic Information

Formula
Ba3PdI2
Alex-ID
agm040604477
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
527.22
ų
Cell a
8.3764
Å
Cell b
8.3764
Å
Cell c
9.1179
Å
α angle
81.10
°
β angle
98.90
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PdI2
Ba
6.00 · 50.0%
Pd
2.00 · 16.7%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.0940
eV/atom
Corrected total energy
-41.2508
eV
Raw total energy
-41.2508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.7139
Total magnetisation
1.1840
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Ba4Pd2I Ba3Pd BaI2

Computed at

2025-04-14 05:35:04

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: agm040604477).

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 agm040604477
data_agm040604477
_cell_length_a     8.37639
_cell_length_b     8.37639
_cell_length_c     9.11786
_cell_angle_alpha  81.09670
_cell_angle_beta   98.90330
_cell_angle_gamma  60.06395
_cell_volume       527.21804
_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
  Ba1 Ba 0.06993 0.56038 0.71311 1.00000
  Ba2 Ba 0.29787 0.70213 0.29063 1.00000
  Ba3 Ba 0.93007 0.43962 0.28689 1.00000
  Ba4 Ba 0.56038 0.06993 0.28689 1.00000
  Ba5 Ba 0.43962 0.93007 0.71311 1.00000
  Ba6 Ba 0.70213 0.29787 0.70937 1.00000
  Pd1 Pd 0.33227 0.33227 0.50000 1.00000
  Pd2 Pd 0.66773 0.66773 0.50000 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  I3 I 0.84535 0.84535 0.00000 1.00000
  I4 I 0.15465 0.15465 0.00000 1.00000
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