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Ba8PdF4

Alexandria ALEX

Alex-ID: agm097380894 · Space group: P1 (#1)

Basic Information

Formula
Ba8PdF4
Alex-ID
agm097380894
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
544.68
ų
Cell a
4.5905
Å
Cell b
11.5801
Å
Cell c
11.7520
Å
α angle
119.04
°
β angle
93.49
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8PdF4
Ba
8.00 · 61.5%
Pd
1.00 · 7.7%
F
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-1.8994
eV/atom
Corrected total energy
-50.9487
eV
Raw total energy
-50.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
10.8976
Total magnetisation
0.1999
μB

Additional Information

Prototype ID

AB4C8_1656_spg1

Decomposition

Ba6Pd BaF2

Computed at

2025-06-15 08:07:29

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: agm097380894).

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 agm097380894
data_agm097380894
_cell_length_a     4.59049
_cell_length_b     11.58011
_cell_length_c     11.75200
_cell_angle_alpha  119.03594
_cell_angle_beta   93.49374
_cell_angle_gamma  90.45808
_cell_volume       544.67870
_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 0.31639 0.01215 0.27965 1.00000
  Ba2 Ba 0.33075 0.30961 0.98610 1.00000
  Ba3 Ba 0.52046 0.71909 0.42563 1.00000
  Ba4 Ba 0.21951 0.60587 0.67923 1.00000
  Ba5 Ba 0.88544 0.34545 0.31427 1.00000
  Ba6 Ba 0.81127 0.22937 0.63433 1.00000
  Ba7 Ba 0.80957 0.63989 0.01352 1.00000
  Ba8 Ba 0.79510 0.96445 0.91416 1.00000
  Pd1 Pd 0.30295 0.81397 0.97769 1.00000
  F1 F 0.83791 0.23404 0.05511 1.00000
  F2 F 0.83316 0.14399 0.37205 1.00000
  F3 F 0.81712 0.36336 0.89255 1.00000
  F4 F 0.02037 0.61877 0.45571 1.00000
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