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NpVF7

Alexandria ALEX

Alex-ID: agm024169688 · Space group: P2_1 (#4)

Basic Information

Formula
NpVF7
Alex-ID
agm024169688
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
270.14
ų
Cell a
5.6148
Å
Cell b
6.0255
Å
Cell c
8.1417
Å
α angle
78.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpVF7
Np
2.00 · 11.1%
V
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-3.5463
eV/atom
Corrected total energy
-127.8406
eV
Raw total energy
-124.4766
eV

Electronic Structure

Indirect band gap
0.1463
eV
Direct band gap
0.1511
eV
DOS at Fermi level
7.5498
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

NpF4 VF3

Computed at

2024-10-03 22:27:19.323406

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: agm024169688).

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 agm024169688
data_agm024169688
_cell_length_a     5.61482
_cell_length_b     6.02550
_cell_length_c     8.14172
_cell_angle_alpha  78.73504
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.14458
_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 0.70496 0.83183 0.19822 1.00000
  Np2 Np 0.20496 0.16817 0.80178 1.00000
  V1 V 0.71109 0.69436 0.72877 1.00000
  V2 V 0.21109 0.30564 0.27123 1.00000
  F1 F 0.87319 0.05566 0.97734 1.00000
  F2 F 0.37319 0.94434 0.02266 1.00000
  F3 F 0.42377 0.56707 0.26721 1.00000
  F4 F 0.92377 0.43293 0.73279 1.00000
  F5 F 0.94443 0.52839 0.26229 1.00000
  F6 F 0.44443 0.47161 0.73771 1.00000
  F7 F 0.00726 0.03341 0.28769 1.00000
  F8 F 0.50726 0.96659 0.71231 1.00000
  F9 F 0.69948 0.74284 0.48383 1.00000
  F10 F 0.19948 0.25716 0.51617 1.00000
  F11 F 0.70780 0.64085 0.97230 1.00000
  F12 F 0.20780 0.35915 0.02770 1.00000
  F13 F 0.50438 0.11823 0.27747 1.00000
  F14 F 0.00438 0.88177 0.72253 1.00000
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