Navigation

HEAS Data Platform · Materials Science Database

Cs2Na3PaF12

Alexandria ALEX

Alex-ID: agm004497906 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Na3PaF12
Alex-ID
agm004497906
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.59
ų
Cell a
8.4302
Å
Cell b
8.4302
Å
Cell c
8.4302
Å
α angle
56.93
°
β angle
56.93
°
γ angle
56.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na3PaF12
Cs
2.00 · 11.1%
Na
3.00 · 16.7%
Pa
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-3.0555
eV/atom
Corrected total energy
-87.2146
eV
Raw total energy
-87.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0665
Total magnetisation
2.0019
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Na3PaF8 CsF3 Cs3PaF8 NaF

Computed at

2022-06-20 01:47:22.019380

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: agm004497906).

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 agm004497906
data_agm004497906
_cell_length_a     8.43017
_cell_length_b     8.43017
_cell_length_c     8.43017
_cell_angle_alpha  56.92557
_cell_angle_beta   56.92557
_cell_angle_gamma  56.92557
_cell_volume       393.59463
_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 0.58848 0.58848 0.58848 1.00000
  Cs2 Cs 0.41152 0.41152 0.41152 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  F1 F 0.33183 0.33183 0.86609 1.00000
  F2 F 0.92823 0.92823 0.30872 1.00000
  F3 F 0.30872 0.92823 0.92823 1.00000
  F4 F 0.86609 0.33183 0.33183 1.00000
  F5 F 0.92823 0.30872 0.92823 1.00000
  F6 F 0.33183 0.86609 0.33183 1.00000
  F7 F 0.66817 0.66817 0.13391 1.00000
  F8 F 0.07177 0.07177 0.69128 1.00000
  F9 F 0.69128 0.07177 0.07177 1.00000
  F10 F 0.13391 0.66817 0.66817 1.00000
  F11 F 0.07177 0.69128 0.07177 1.00000
  F12 F 0.66817 0.13391 0.66817 1.00000
Get direct link