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Na2NpTlCl8

Alexandria ALEX

Alex-ID: agm004890845 · Space group: P2/m (#10)

Basic Information

Formula
Na2NpTlCl8
Alex-ID
agm004890845
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
377.87
ų
Cell a
6.5172
Å
Cell b
6.4251
Å
Cell c
9.0439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NpTlCl8
Na
2.00 · 16.7%
Np
1.00 · 8.3%
Tl
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-1.8549
eV/atom
Corrected total energy
-50.2343
eV
Raw total energy
-50.2343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.5514
Total magnetisation
2.7369
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NpTlCl6 NaCl

Computed at

2023-01-01 22:23:11.562199

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: agm004890845).

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 agm004890845
data_agm004890845
_cell_length_a     6.51721
_cell_length_b     6.42508
_cell_length_c     9.04385
_cell_angle_alpha  90.00374
_cell_angle_beta   90.00154
_cell_angle_gamma  93.78257
_cell_volume       377.87343
_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 0.50006 0.50007 0.74589 1.00000
  Na2 Na 0.49994 0.49993 0.25411 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.17830 0.80091 0.20517 1.00000
  Cl2 Cl 0.69741 0.71794 0.00001 1.00000
  Cl3 Cl 0.82176 0.19915 0.20518 1.00000
  Cl4 Cl 0.82170 0.19909 0.79483 1.00000
  Cl5 Cl 0.30259 0.28206 0.99999 1.00000
  Cl6 Cl 0.17824 0.80085 0.79482 1.00000
  Cl7 Cl 0.67903 0.68416 0.49998 1.00000
  Cl8 Cl 0.32097 0.31584 0.50002 1.00000
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