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Np2Cl4F

Alexandria ALEX

Alex-ID: agm096499181 · Space group: P2/m (#10)

Basic Information

Formula
Np2Cl4F
Alex-ID
agm096499181
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
178.12
ų
Cell a
4.5843
Å
Cell b
4.6899
Å
Cell c
8.2855
Å
α angle
90.00
°
β angle
89.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cl4F
Np
2.00 · 28.6%
Cl
4.00 · 57.1%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-2.2325
eV/atom
Corrected total energy
-47.9451
eV
Raw total energy
-47.9451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.5633
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

NpClF2 NpCl NpCl3

Computed at

2025-04-10 18:35:49

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: agm096499181).

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 agm096499181
data_agm096499181
_cell_length_a     4.58427
_cell_length_b     4.68990
_cell_length_c     8.28550
_cell_angle_alpha  90.00000
_cell_angle_beta   89.20907
_cell_angle_gamma  90.00000
_cell_volume       178.11958
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.30357 0.50000 0.17733 1.00000
  Cl2 Cl 0.26487 0.00000 0.65642 1.00000
  Cl3 Cl 0.73513 0.00000 0.34358 1.00000
  Cl4 Cl 0.69643 0.50000 0.82267 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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