Navigation

HEAS Data Platform · Materials Science Database

BaIrPd2

Alexandria ALEX

Alex-ID: agm002126331 · Space group: Cm (#8)

Basic Information

Formula
BaIrPd2
Alex-ID
agm002126331
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
347.71
ų
Cell a
8.1319
Å
Cell b
4.5654
Å
Cell c
11.3497
Å
α angle
90.00
°
β angle
124.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIrPd2
Ba
4.00 · 25.0%
Ir
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-87.7794
eV
Raw total energy
-87.7794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
15.8818
Total magnetisation
0.1332
μB

Additional Information

Prototype ID

ABC2_6358_spg5

Decomposition

BaPd2 Ir

Computed at

2021-11-12 19:40:42.247263

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: agm002126331).

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 agm002126331
data_agm002126331
_cell_length_a     8.13193
_cell_length_b     4.56542
_cell_length_c     11.34970
_cell_angle_alpha  90.00000
_cell_angle_beta   124.39223
_cell_angle_gamma  90.00000
_cell_volume       347.70617
_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 0.68709 0.00000 0.37278 1.00000
  Ba2 Ba 0.68709 0.50000 0.87278 1.00000
  Ba3 Ba 0.12131 0.00000 0.01815 1.00000
  Ba4 Ba 0.12131 0.50000 0.51815 1.00000
  Ir1 Ir 0.89257 0.00000 0.19684 1.00000
  Ir2 Ir 0.89257 0.50000 0.69684 1.00000
  Ir3 Ir 0.73100 0.00000 0.65868 1.00000
  Ir4 Ir 0.73100 0.50000 0.15868 1.00000
  Pd1 Pd 0.41828 0.00000 0.68859 1.00000
  Pd2 Pd 0.41828 0.50000 0.18859 1.00000
  Pd3 Pd 0.11663 0.00000 0.73822 1.00000
  Pd4 Pd 0.11663 0.50000 0.23822 1.00000
  Pd5 Pd 0.50684 0.00000 0.99375 1.00000
  Pd6 Pd 0.50684 0.50000 0.49375 1.00000
  Pd7 Pd 0.29725 0.00000 0.39450 1.00000
  Pd8 Pd 0.29725 0.50000 0.89450 1.00000
Get direct link