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NdNF5

Alexandria ALEX

Alex-ID: agm005758647 · Space group: C2/c (#15)

Basic Information

Formula
NdNF5
Alex-ID
agm005758647
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.80
ų
Cell a
6.2075
Å
Cell b
7.2013
Å
Cell c
7.2013
Å
α angle
107.56
°
β angle
115.08
°
γ angle
115.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNF5
Nd
2.00 · 14.3%
N
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.5943
eV/atom
Formation energy
-2.2969
eV/atom
Corrected total energy
-71.8124
eV
Raw total energy
-71.8124
eV

Electronic Structure

Indirect band gap
1.3705
eV
Direct band gap
1.4725
eV
DOS at Fermi level
-0.0001
Total magnetisation
2.0642
μB

Additional Information

Prototype ID

ABC5_1114_spg74

Decomposition

NF3 N2 NdF3

Computed at

2023-07-17 14:07:38.506049

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: agm005758647).

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 agm005758647
data_agm005758647
_cell_length_a     6.20750
_cell_length_b     7.20128
_cell_length_c     7.20129
_cell_angle_alpha  107.56500
_cell_angle_beta   115.08086
_cell_angle_gamma  115.08096
_cell_volume       213.79654
_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
  Nd1 Nd 0.75000 0.34965 0.65035 1.00000
  Nd2 Nd 0.25000 0.65035 0.34965 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  F1 F 0.79691 0.50807 0.00502 1.00000
  F2 F 0.78973 0.29893 0.29440 1.00000
  F3 F 0.29691 0.00502 0.50807 1.00000
  F4 F 0.75000 0.07728 0.92272 1.00000
  F5 F 0.71027 0.70560 0.70107 1.00000
  F6 F 0.28973 0.29440 0.29893 1.00000
  F7 F 0.25000 0.92272 0.07728 1.00000
  F8 F 0.70309 0.99498 0.49193 1.00000
  F9 F 0.21027 0.70107 0.70560 1.00000
  F10 F 0.20309 0.49193 0.99498 1.00000
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