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Cs2PaF6

Alexandria ALEX

Alex-ID: agm016503340 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Cs2PaF6
Alex-ID
agm016503340
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
502.32
ų
Cell a
6.1911
Å
Cell b
6.2831
Å
Cell c
12.9135
Å
α angle
89.85
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaF6
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7422
eV/atom
Corrected total energy
-106.8300
eV
Raw total energy
-106.8300
eV

Electronic Structure

Indirect band gap
0.7778
eV
Direct band gap
0.7780
eV
DOS at Fermi level
-0.5461
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_722_spg136

Decomposition

Cs2PaF6

Computed at

2025-02-07 04:02:28

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: agm016503340).

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 agm016503340
data_agm016503340
_cell_length_a     6.19110
_cell_length_b     6.28305
_cell_length_c     12.91346
_cell_angle_alpha  89.85172
_cell_angle_beta   89.99515
_cell_angle_gamma  89.99298
_cell_volume       502.31911
_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
  Cs1 Cs 0.00416 0.00201 0.16350 1.00000
  Cs2 Cs 0.99584 0.99799 0.83650 1.00000
  Cs3 Cs 0.50380 0.49878 0.33646 1.00000
  Cs4 Cs 0.49620 0.50122 0.66354 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  F1 F 0.16924 0.17209 0.37394 1.00000
  F2 F 0.17159 0.16436 0.62733 1.00000
  F3 F 0.24849 0.25016 0.99738 1.00000
  F4 F 0.74855 0.24991 0.50221 1.00000
  F5 F 0.66841 0.32749 0.12618 1.00000
  F6 F 0.67221 0.33578 0.87280 1.00000
  F7 F 0.32779 0.66422 0.12720 1.00000
  F8 F 0.33159 0.67251 0.87382 1.00000
  F9 F 0.25145 0.75009 0.49779 1.00000
  F10 F 0.75151 0.74984 0.00262 1.00000
  F11 F 0.82841 0.83564 0.37267 1.00000
  F12 F 0.83076 0.82791 0.62606 1.00000
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