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Nd3N2F

Alexandria ALEX

Alex-ID: agm005802986 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3N2F
Alex-ID
agm005802986
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.55
ų
Cell a
3.5355
Å
Cell b
6.5424
Å
Cell c
11.3403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3N2F
Nd
6.00 · 50.0%
N
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
-1.7724
eV/atom
Corrected total energy
-84.5543
eV
Raw total energy
-84.5543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.4442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2008_spg63

Decomposition

Nd6N5F Nd NdF3

Computed at

2023-08-23 16:54:10.447336

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: agm005802986).

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 agm005802986
data_agm005802986
_cell_length_a     3.53547
_cell_length_b     6.54239
_cell_length_c     11.34026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.67600
_cell_volume       252.54815
_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 0.60685 0.21370 0.08613 1.00000
  Nd2 Nd 0.11339 0.22678 0.75000 1.00000
  Nd3 Nd 0.60685 0.21370 0.41387 1.00000
  Nd4 Nd 0.88661 0.77322 0.25000 1.00000
  Nd5 Nd 0.39315 0.78630 0.91387 1.00000
  Nd6 Nd 0.39315 0.78630 0.58613 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.49712 0.99423 0.25000 1.00000
  N4 N 0.50288 0.00577 0.75000 1.00000
  F1 F 0.21130 0.42261 0.25000 1.00000
  F2 F 0.78870 0.57739 0.75000 1.00000
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