Navigation

HEAS Data Platform · Materials Science Database

BaAgPd2F8

Alexandria ALEX

Alex-ID: agm004896383 · Space group: I-4 (#82)

Basic Information

Formula
BaAgPd2F8
Alex-ID
agm004896383
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
183.95
ų
Cell a
6.0486
Å
Cell b
6.0486
Å
Cell c
6.6010
Å
α angle
117.27
°
β angle
117.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgPd2F8
Ba
1.00 · 8.3%
Ag
1.00 · 8.3%
Pd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-2.1079
eV/atom
Corrected total energy
-51.8193
eV
Raw total energy
-51.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.5341
Total magnetisation
1.0785
μB

Additional Information

Prototype ID

ABC2D8_398_spg82

Decomposition

Ag2PdF6 BaPdF4 PdF2

Computed at

2022-12-23 00:15:43.848106

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: agm004896383).

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 agm004896383
data_agm004896383
_cell_length_a     6.04863
_cell_length_b     6.04863
_cell_length_c     6.60096
_cell_angle_alpha  117.26861
_cell_angle_beta   117.26861
_cell_angle_gamma  90.00000
_cell_volume       183.95034
_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 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  F1 F 0.64616 0.81242 0.01930 1.00000
  F2 F 0.37315 0.20688 0.01930 1.00000
  F3 F 0.57042 0.66012 0.51656 1.00000
  F4 F 0.94614 0.85644 0.51656 1.00000
  F5 F 0.14356 0.42958 0.48344 1.00000
  F6 F 0.33988 0.05386 0.48344 1.00000
  F7 F 0.18758 0.62685 0.98070 1.00000
  F8 F 0.79312 0.35384 0.98070 1.00000
Get direct link