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MgPd2F6

Alexandria ALEX

Alex-ID: agm097746253 · Space group: P1 (#1)

Basic Information

Formula
MgPd2F6
Alex-ID
agm097746253
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.79
ų
Cell a
4.0538
Å
Cell b
3.8048
Å
Cell c
9.3710
Å
α angle
96.28
°
β angle
101.36
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPd2F6
Mg
1.00 · 11.1%
Pd
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-2.1668
eV/atom
Corrected total energy
-40.0047
eV
Raw total energy
-40.0047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2777
eV
DOS at Fermi level
3.1094
Total magnetisation
0.2687
μB

Additional Information

Prototype ID

AB2C6_5239_spg2

Decomposition

PdF2 MgF2

Computed at

2025-04-06 22:24:00

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: agm097746253).

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 agm097746253
data_agm097746253
_cell_length_a     4.05379
_cell_length_b     3.80475
_cell_length_c     9.37103
_cell_angle_alpha  96.27805
_cell_angle_beta   101.35944
_cell_angle_gamma  90.51633
_cell_volume       140.78537
_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
  Mg1 Mg 0.60881 0.45998 0.26390 1.00000
  Pd1 Pd 0.98069 0.41402 0.98715 1.00000
  Pd2 Pd 0.80409 0.96621 0.62013 1.00000
  F1 F 0.49392 0.40043 0.01619 1.00000
  F2 F 0.73432 0.51393 0.48158 1.00000
  F3 F 0.08316 0.44354 0.20986 1.00000
  F4 F 0.87844 0.40845 0.76910 1.00000
  F5 F 0.60176 0.95843 0.25800 1.00000
  F6 F 0.31481 0.93501 0.64409 1.00000
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