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CsNaPbF6

Alexandria ALEX

Alex-ID: agm005072151 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsNaPbF6
Alex-ID
agm005072151
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
198.48
ų
Cell a
6.0629
Å
Cell b
6.0629
Å
Cell c
6.2429
Å
α angle
90.06
°
β angle
89.94
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaPbF6
Cs
1.00 · 11.1%
Na
1.00 · 11.1%
Pb
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7261
eV/atom
Corrected total energy
-38.9417
eV
Raw total energy
-38.9417
eV

Electronic Structure

Indirect band gap
3.5939
eV
Direct band gap
3.5939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0944
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsNaPbF6

Computed at

2022-12-15 08:34:21.132336

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: agm005072151).

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 agm005072151
data_agm005072151
_cell_length_a     6.06285
_cell_length_b     6.06289
_cell_length_c     6.24286
_cell_angle_alpha  90.06326
_cell_angle_beta   89.93705
_cell_angle_gamma  59.87292
_cell_volume       198.47798
_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 0.00001 0.00004 0.00000 1.00000
  Na1 Na 0.66633 0.66637 0.49997 1.00000
  Pb1 Pb 0.33342 0.33345 0.49999 1.00000
  F1 F 0.03025 0.36657 0.30979 1.00000
  F2 F 0.36654 0.03030 0.69020 1.00000
  F3 F 0.60215 0.36810 0.69068 1.00000
  F4 F 0.02849 0.60454 0.68958 1.00000
  F5 F 0.36807 0.60217 0.30930 1.00000
  F6 F 0.60450 0.02852 0.31040 1.00000
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