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Np4Cl3F7

Alexandria ALEX

Alex-ID: agm005697267 · Space group: C2/m (#12)

Basic Information

Formula
Np4Cl3F7
Alex-ID
agm005697267
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.92
ų
Cell a
4.0191
Å
Cell b
8.0225
Å
Cell c
8.2270
Å
α angle
72.61
°
β angle
75.86
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Cl3F7
Np
4.00 · 28.6%
Cl
3.00 · 21.4%
F
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-3.0259
eV/atom
Corrected total energy
-107.8313
eV
Raw total energy
-107.8313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
24.9092
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

NpClF2 NpCl NpF3

Computed at

2023-06-29 16:40:49.142578

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: agm005697267).

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 agm005697267
data_agm005697267
_cell_length_a     4.01908
_cell_length_b     8.02250
_cell_length_c     8.22701
_cell_angle_alpha  72.61112
_cell_angle_beta   75.86183
_cell_angle_gamma  75.49362
_cell_volume       240.91562
_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 0.66827 0.43248 0.23097 1.00000
  Np2 Np 0.33173 0.56752 0.76903 1.00000
  Np3 Np 0.89758 0.90693 0.29791 1.00000
  Np4 Np 0.10242 0.09307 0.70209 1.00000
  Cl1 Cl 0.31614 0.18067 0.18705 1.00000
  Cl2 Cl 0.68386 0.81933 0.81295 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  F1 F 0.30883 0.85734 0.52501 1.00000
  F2 F 0.49274 0.25686 0.75765 1.00000
  F3 F 0.82619 0.42711 0.92050 1.00000
  F4 F 0.69117 0.14266 0.47499 1.00000
  F5 F 0.17381 0.57289 0.07950 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.50726 0.74314 0.24235 1.00000
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