Navigation

HEAS Data Platform · Materials Science Database

Ba2NaPd

Alexandria ALEX

Alex-ID: agm005603217 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2NaPd
Alex-ID
agm005603217
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
371.69
ų
Cell a
4.5691
Å
Cell b
7.8963
Å
Cell c
10.6429
Å
α angle
104.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaPd
Ba
4.00 · 50.0%
Na
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-23.0151
eV
Raw total energy
-23.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_877_spg12

Decomposition

Ba3Pd2 Ba3Na3Pd

Computed at

2023-07-12 07:42:02.966133

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: agm005603217).

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 agm005603217
data_agm005603217
_cell_length_a     4.56914
_cell_length_b     7.89632
_cell_length_c     10.64293
_cell_angle_alpha  104.54336
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       371.68652
_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 0.25000 0.02454 0.82612 1.00000
  Ba2 Ba 0.75000 0.97546 0.17388 1.00000
  Ba3 Ba 0.25000 0.47295 0.17060 1.00000
  Ba4 Ba 0.75000 0.52705 0.82940 1.00000
  Na1 Na 0.75000 0.74012 0.49846 1.00000
  Na2 Na 0.25000 0.25988 0.50154 1.00000
  Pd1 Pd 0.75000 0.24790 0.99866 1.00000
  Pd2 Pd 0.25000 0.75210 0.00134 1.00000
Get direct link