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NpScF7

Alexandria ALEX

Alex-ID: agm024160605 · Space group: P2_1 (#4)

Basic Information

Formula
NpScF7
Alex-ID
agm024160605
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
282.48
ų
Cell a
6.1420
Å
Cell b
5.6944
Å
Cell c
8.2412
Å
α angle
90.00
°
β angle
101.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpScF7
Np
2.00 · 11.1%
Sc
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-4.0278
eV/atom
Corrected total energy
-130.9326
eV
Raw total energy
-130.9325
eV

Electronic Structure

Indirect band gap
0.2243
eV
Direct band gap
0.2286
eV
DOS at Fermi level
5.5864
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

NpF4 ScF3

Computed at

2024-12-18 01:58:10

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: agm024160605).

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 agm024160605
data_agm024160605
_cell_length_a     6.14204
_cell_length_b     5.69437
_cell_length_c     8.24117
_cell_angle_alpha  90.00000
_cell_angle_beta   101.46479
_cell_angle_gamma  90.00000
_cell_volume       282.48446
_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 0.66343 0.29844 0.69536 1.00000
  Np2 Np 0.33657 0.79844 0.30464 1.00000
  Sc1 Sc 0.80886 0.29226 0.22771 1.00000
  Sc2 Sc 0.19114 0.79226 0.77229 1.00000
  F1 F 0.44209 0.12934 0.47664 1.00000
  F2 F 0.55791 0.62934 0.52336 1.00000
  F3 F 0.93726 0.56044 0.76745 1.00000
  F4 F 0.06274 0.06044 0.23255 1.00000
  F5 F 0.95304 0.04623 0.75900 1.00000
  F6 F 0.04696 0.54623 0.24100 1.00000
  F7 F 0.46147 0.00467 0.78532 1.00000
  F8 F 0.53853 0.50467 0.21468 1.00000
  F9 F 0.75425 0.30202 0.97691 1.00000
  F10 F 0.24575 0.80202 0.02309 1.00000
  F11 F 0.85224 0.29262 0.47723 1.00000
  F12 F 0.14776 0.79262 0.52277 1.00000
  F13 F 0.38614 0.49825 0.77578 1.00000
  F14 F 0.61386 0.99825 0.22422 1.00000
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