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Na2LaNpF8

Alexandria ALEX

Alex-ID: agm060090722 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Na2LaNpF8
Alex-ID
agm060090722
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
185.38
ų
Cell a
7.0049
Å
Cell b
7.0049
Å
Cell c
7.0049
Å
α angle
132.12
°
β angle
132.12
°
γ angle
70.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LaNpF8
Na
2.00 · 16.7%
La
1.00 · 8.3%
Np
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7783
eV/atom
Corrected total energy
-77.2099
eV
Raw total energy
-77.2099
eV

Electronic Structure

Indirect band gap
0.3744
eV
Direct band gap
0.3791
eV
DOS at Fermi level
4.4626
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

Na2LaNpF8

Computed at

2024-12-03 03:38:08

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: agm060090722).

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 agm060090722
data_agm060090722
_cell_length_a     7.00490
_cell_length_b     7.00490
_cell_length_c     7.00490
_cell_angle_alpha  132.12421
_cell_angle_beta   132.12421
_cell_angle_gamma  70.03292
_cell_volume       185.37566
_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 0.25000 0.75000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  F1 F 0.92200 0.91068 0.54759 1.00000
  F2 F 0.82462 0.34006 0.94793 1.00000
  F3 F 0.08932 0.63691 0.01132 1.00000
  F4 F 0.62558 0.07800 0.98868 1.00000
  F5 F 0.36309 0.37442 0.45241 1.00000
  F6 F 0.65994 0.60787 0.48456 1.00000
  F7 F 0.39213 0.87668 0.05207 1.00000
  F8 F 0.12332 0.17538 0.51544 1.00000
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