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Np2Cl13

Alexandria ALEX

Alex-ID: agm003286162 · Space group: P-1 (#2)

Basic Information

Formula
Np2Cl13
Alex-ID
agm003286162
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
595.29
ų
Cell a
7.4003
Å
Cell b
8.8344
Å
Cell c
10.9590
Å
α angle
118.71
°
β angle
87.83
°
γ angle
107.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cl13
Np
2.00 · 13.3%
Cl
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.6881
eV/atom
Corrected total energy
-67.5028
eV
Raw total energy
-67.5028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.1603
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

A2B13_42_spg2

Decomposition

NpCl6 Cl2

Computed at

2022-01-14 15:31:04.825702

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: agm003286162).

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 agm003286162
data_agm003286162
_cell_length_a     7.40029
_cell_length_b     8.83440
_cell_length_c     10.95903
_cell_angle_alpha  118.71356
_cell_angle_beta   87.83488
_cell_angle_gamma  107.27670
_cell_volume       595.29065
_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
  Np1 Np 0.84912 0.86275 0.73587 1.00000
  Np2 Np 0.15088 0.13725 0.26413 1.00000
  Cl1 Cl 0.57908 0.61932 0.07923 1.00000
  Cl2 Cl 0.42092 0.38068 0.92077 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.17490 0.94496 0.67450 1.00000
  Cl5 Cl 0.82510 0.05504 0.32550 1.00000
  Cl6 Cl 0.87107 0.56642 0.68532 1.00000
  Cl7 Cl 0.12893 0.43358 0.31468 1.00000
  Cl8 Cl 0.71076 0.73507 0.49270 1.00000
  Cl9 Cl 0.28924 0.26493 0.50730 1.00000
  Cl10 Cl 0.53053 0.78721 0.80691 1.00000
  Cl11 Cl 0.46947 0.21279 0.19309 1.00000
  Cl12 Cl 0.83320 0.16424 0.79603 1.00000
  Cl13 Cl 0.16680 0.83576 0.20397 1.00000
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