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Ba7Na2Pd

Alexandria ALEX

Alex-ID: agm005849166 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ba7Na2Pd
Alex-ID
agm005849166
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,049.46
ų
Cell a
11.8940
Å
Cell b
11.8940
Å
Cell c
14.1090
Å
α angle
47.84
°
β angle
47.84
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Na2Pd
Ba
14.00 · 70.0%
Na
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.0934
eV/atom
Corrected total energy
-44.4484
eV
Raw total energy
-44.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
22.4028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_311_spg15

Decomposition

Ba6Pd Ba3Na3Pd Ba

Computed at

2023-07-30 17:27:02.034567

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: agm005849166).

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 agm005849166
data_agm005849166
_cell_length_a     11.89404
_cell_length_b     11.89404
_cell_length_c     14.10900
_cell_angle_alpha  47.84158
_cell_angle_beta   47.84158
_cell_angle_gamma  52.39533
_cell_volume       1049.46091
_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 0.70150 0.91876 0.85380 1.00000
  Ba2 Ba 0.91876 0.70150 0.35380 1.00000
  Ba3 Ba 0.26097 0.91899 0.94167 1.00000
  Ba4 Ba 0.32330 0.94425 0.52988 1.00000
  Ba5 Ba 0.57855 0.42145 0.75000 1.00000
  Ba6 Ba 0.91899 0.26097 0.44167 1.00000
  Ba7 Ba 0.05575 0.67670 0.97012 1.00000
  Ba8 Ba 0.94425 0.32330 0.02988 1.00000
  Ba9 Ba 0.08101 0.73903 0.55833 1.00000
  Ba10 Ba 0.42145 0.57855 0.25000 1.00000
  Ba11 Ba 0.67670 0.05575 0.47012 1.00000
  Ba12 Ba 0.73903 0.08101 0.05833 1.00000
  Ba13 Ba 0.08124 0.29850 0.64620 1.00000
  Ba14 Ba 0.29850 0.08124 0.14620 1.00000
  Na1 Na 0.67321 0.60750 0.82340 1.00000
  Na2 Na 0.60750 0.67321 0.32340 1.00000
  Na3 Na 0.39250 0.32679 0.67660 1.00000
  Na4 Na 0.32679 0.39250 0.17660 1.00000
  Pd1 Pd 0.91648 0.08352 0.75000 1.00000
  Pd2 Pd 0.08352 0.91648 0.25000 1.00000
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