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PaCd2F8

Alexandria ALEX

Alex-ID: agm077806643 · Space group: Cm (#8)

Basic Information

Formula
PaCd2F8
Alex-ID
agm077806643
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
167.75
ų
Cell a
6.1392
Å
Cell b
6.1392
Å
Cell c
5.1707
Å
α angle
79.17
°
β angle
100.83
°
γ angle
66.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCd2F8
Pa
1.00 · 9.1%
Cd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-3.2130
eV/atom
Corrected total energy
-58.0536
eV
Raw total energy
-58.0536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
4.2575
Total magnetisation
0.8531
μB

Additional Information

Prototype ID

AB2C8_133_spg12

Decomposition

PaCdF7 CdF2 Cd

Computed at

2025-01-09 12:53:44

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: agm077806643).

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 agm077806643
data_agm077806643
_cell_length_a     6.13924
_cell_length_b     6.13924
_cell_length_c     5.17071
_cell_angle_alpha  79.16662
_cell_angle_beta   100.83338
_cell_angle_gamma  66.40780
_cell_volume       167.74769
_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
  Pa1 Pa 0.00380 0.99620 0.29731 1.00000
  Cd1 Cd 0.28885 0.35626 0.92837 1.00000
  Cd2 Cd 0.64374 0.71115 0.92837 1.00000
  F1 F 0.34550 0.93198 0.14014 1.00000
  F2 F 0.06802 0.65450 0.14014 1.00000
  F3 F 0.83308 0.82336 0.54733 1.00000
  F4 F 0.17664 0.16692 0.54733 1.00000
  F5 F 0.93131 0.33923 0.92476 1.00000
  F6 F 0.66077 0.06869 0.92476 1.00000
  F7 F 0.33846 0.66154 0.65954 1.00000
  F8 F 0.64117 0.35883 0.23403 1.00000
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