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Ba4PdF2

Alexandria ALEX

Alex-ID: agm096203987 · Space group: P1 (#1)

Basic Information

Formula
Ba4PdF2
Alex-ID
agm096203987
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.83
ų
Cell a
4.6276
Å
Cell b
6.5404
Å
Cell c
8.9560
Å
α angle
90.21
°
β angle
90.68
°
γ angle
87.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PdF2
Ba
4.00 · 57.1%
Pd
1.00 · 14.3%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-1.8559
eV/atom
Corrected total energy
-28.7160
eV
Raw total energy
-28.7160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1330
eV
DOS at Fermi level
4.9428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_153_spg166

Decomposition

Ba3Pd BaF2

Computed at

2025-04-10 18:05:06

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: agm096203987).

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 agm096203987
data_agm096203987
_cell_length_a     4.62761
_cell_length_b     6.54039
_cell_length_c     8.95595
_cell_angle_alpha  90.20604
_cell_angle_beta   90.68391
_cell_angle_gamma  87.71846
_cell_volume       270.82856
_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 0.70484 0.24262 0.10558 1.00000
  Ba2 Ba 0.68782 0.31153 0.61922 1.00000
  Ba3 Ba 0.16960 0.75020 0.35034 1.00000
  Ba4 Ba 0.14001 0.78117 0.85371 1.00000
  Pd1 Pd 0.65434 0.73723 0.10230 1.00000
  F1 F 0.96487 0.16971 0.84995 1.00000
  F2 F 0.17853 0.50754 0.61890 1.00000
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