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As2Pd(O3F)2

Alexandria ALEX

Alex-ID: agm033677727 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
As2Pd(O3F)2
Alex-ID
agm033677727
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
167.68
ų
Cell a
5.0635
Å
Cell b
5.0635
Å
Cell c
7.5516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Pd(O3F)2
As
2.00 · 18.2%
Pd
1.00 · 9.1%
O
6.00 · 54.5%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5370
eV/atom
Corrected total energy
-63.9888
eV
Raw total energy
-59.7751
eV

Electronic Structure

Indirect band gap
1.5997
eV
Direct band gap
1.6203
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_6_spg147

Decomposition

As2Pd(O3F)2

Computed at

2024-12-23 03:51:58

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: agm033677727).

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 agm033677727
data_agm033677727
_cell_length_a     5.06350
_cell_length_b     5.06350
_cell_length_c     7.55165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.67734
_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
  As1 As 0.33333 0.66667 0.79427 1.00000
  As2 As 0.66667 0.33333 0.20573 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31600 0.32598 0.84213 1.00000
  O2 O 0.00998 0.68400 0.84213 1.00000
  O3 O 0.67402 0.99002 0.84213 1.00000
  O4 O 0.68400 0.67402 0.15787 1.00000
  O5 O 0.99002 0.31600 0.15787 1.00000
  O6 O 0.32598 0.00998 0.15787 1.00000
  F1 F 0.33333 0.66667 0.56514 1.00000
  F2 F 0.66667 0.33333 0.43486 1.00000
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