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ZrNpF7

Alexandria ALEX

Alex-ID: agm024201079 · Space group: P2_1 (#4)

Basic Information

Formula
ZrNpF7
Alex-ID
agm024201079
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
315.86
ų
Cell a
6.2684
Å
Cell b
6.0308
Å
Cell c
8.5574
Å
α angle
90.00
°
β angle
102.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNpF7
Zr
2.00 · 11.1%
Np
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-3.9400
eV/atom
Corrected total energy
-133.7863
eV
Raw total energy
-133.7863
eV

Electronic Structure

Indirect band gap
0.2665
eV
Direct band gap
0.2856
eV
DOS at Fermi level
7.1098
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ZrNpF7

Computed at

2025-01-25 16:17:18

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: agm024201079).

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 agm024201079
data_agm024201079
_cell_length_a     6.26837
_cell_length_b     6.03078
_cell_length_c     8.55739
_cell_angle_alpha  90.00000
_cell_angle_beta   102.47024
_cell_angle_gamma  90.00000
_cell_volume       315.86484
_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
  Zr1 Zr 0.31254 0.29290 0.22135 1.00000
  Zr2 Zr 0.68746 0.79290 0.77865 1.00000
  Np1 Np 0.15622 0.30015 0.68612 1.00000
  Np2 Np 0.84378 0.80015 0.31388 1.00000
  F1 F 0.95457 0.10310 0.47709 1.00000
  F2 F 0.04543 0.60310 0.52291 1.00000
  F3 F 0.44786 0.55751 0.76693 1.00000
  F4 F 0.55214 0.05751 0.23307 1.00000
  F5 F 0.43651 0.01970 0.75685 1.00000
  F6 F 0.56349 0.51970 0.24315 1.00000
  F7 F 0.91972 0.03291 0.78802 1.00000
  F8 F 0.08028 0.53291 0.21198 1.00000
  F9 F 0.26618 0.29860 0.97884 1.00000
  F10 F 0.73382 0.79860 0.02116 1.00000
  F11 F 0.35779 0.28404 0.46660 1.00000
  F12 F 0.64221 0.78404 0.53340 1.00000
  F13 F 0.90282 0.53421 0.79400 1.00000
  F14 F 0.09718 0.03421 0.20600 1.00000
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