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MnPd2F8

Alexandria ALEX

Alex-ID: agm005961482 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MnPd2F8
Alex-ID
agm005961482
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.88
ų
Cell a
8.7952
Å
Cell b
6.8027
Å
Cell c
8.7562
Å
α angle
84.29
°
β angle
59.85
°
γ angle
49.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPd2F8
Mn
2.00 · 9.1%
Pd
4.00 · 18.2%
F
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-1.9044
eV/atom
Corrected total energy
-103.7353
eV
Raw total energy
-100.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.8783
Total magnetisation
9.0200
μB

Additional Information

Prototype ID

AB2C8_1682_spg15

Decomposition

MnF3 PdF2 PdF3

Computed at

2023-10-16 22:18:49.719473

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: agm005961482).

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 agm005961482
data_agm005961482
_cell_length_a     8.79516
_cell_length_b     6.80269
_cell_length_c     8.75619
_cell_angle_alpha  84.29117
_cell_angle_beta   59.85256
_cell_angle_gamma  49.72500
_cell_volume       324.87823
_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
  Mn1 Mn 0.07650 0.75000 0.25000 1.00000
  Mn2 Mn 0.92350 0.25000 0.75000 1.00000
  Pd1 Pd 0.94697 0.69314 0.92304 1.00000
  Pd2 Pd 0.43683 0.19315 0.42304 1.00000
  Pd3 Pd 0.56317 0.80685 0.57696 1.00000
  Pd4 Pd 0.05303 0.30686 0.07696 1.00000
  F1 F 0.27488 0.87497 0.66129 1.00000
  F2 F 0.15467 0.96215 0.18902 1.00000
  F3 F 0.61294 0.94615 0.16912 1.00000
  F4 F 0.15932 0.24215 0.50080 1.00000
  F5 F 0.38706 0.05385 0.83088 1.00000
  F6 F 0.90227 0.25786 0.99921 1.00000
  F7 F 0.84068 0.75785 0.49920 1.00000
  F8 F 0.27178 0.44615 0.66912 1.00000
  F9 F 0.09773 0.74214 0.00079 1.00000
  F10 F 0.81112 0.62503 0.83872 1.00000
  F11 F 0.69415 0.46215 0.68903 1.00000
  F12 F 0.30585 0.53785 0.31097 1.00000
  F13 F 0.18888 0.37497 0.16128 1.00000
  F14 F 0.72822 0.55385 0.33088 1.00000
  F15 F 0.72512 0.12503 0.33871 1.00000
  F16 F 0.84533 0.03785 0.81098 1.00000
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