Navigation

HEAS Data Platform · Materials Science Database

Na2AgPbF8

Alexandria ALEX

Alex-ID: agm004910312 · Space group: P-1 (#2)

Basic Information

Formula
Na2AgPbF8
Alex-ID
agm004910312
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.49
ų
Cell a
4.7080
Å
Cell b
5.3724
Å
Cell c
7.3117
Å
α angle
88.33
°
β angle
90.52
°
γ angle
93.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AgPbF8
Na
2.00 · 16.7%
Ag
1.00 · 8.3%
Pb
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-2.3421
eV/atom
Corrected total energy
-48.6671
eV
Raw total energy
-48.6671
eV

Electronic Structure

Indirect band gap
0.4319
eV
Direct band gap
0.7117
eV
DOS at Fermi level
0.1199
Total magnetisation
1.0075
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2PbF6 AgF2

Computed at

2022-12-21 09:51:14.561845

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: agm004910312).

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 agm004910312
data_agm004910312
_cell_length_a     4.70796
_cell_length_b     5.37237
_cell_length_c     7.31169
_cell_angle_alpha  88.33016
_cell_angle_beta   90.52273
_cell_angle_gamma  93.58751
_cell_volume       184.48799
_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
  Na1 Na 0.48763 0.50243 0.74200 1.00000
  Na2 Na 0.51237 0.49757 0.25800 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.15290 0.77019 0.21202 1.00000
  F2 F 0.64803 0.74380 0.99384 1.00000
  F3 F 0.84613 0.19245 0.22923 1.00000
  F4 F 0.84710 0.22981 0.78798 1.00000
  F5 F 0.35197 0.25620 0.00616 1.00000
  F6 F 0.15387 0.80755 0.77077 1.00000
  F7 F 0.67125 0.73284 0.49829 1.00000
  F8 F 0.32875 0.26716 0.50171 1.00000
Get direct link