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Nd2(OF)3

Alexandria ALEX

Alex-ID: agm005490171 · Space group: P-6 (#174)

Basic Information

Formula
Nd2(OF)3
Alex-ID
agm005490171
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
125.38
ų
Cell a
5.9304
Å
Cell b
5.9304
Å
Cell c
4.1165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(OF)3
Nd
2.00 · 25.0%
O
3.00 · 37.5%
F
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3645
eV/atom
Formation energy
-3.1429
eV/atom
Corrected total energy
-53.8239
eV
Raw total energy
-51.7170
eV

Electronic Structure

Indirect band gap
0.8527
eV
Direct band gap
0.9278
eV
DOS at Fermi level
-0.0279
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

A2B3C3_68_spg174

Decomposition

NdOF NdO5 NdF3

Computed at

2023-03-19 02:51:13.557731

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: agm005490171).

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 agm005490171
data_agm005490171
_cell_length_a     5.93037
_cell_length_b     5.93037
_cell_length_c     4.11650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.37812
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  O1 O 0.10763 0.45315 0.00000 1.00000
  O2 O 0.34552 0.89237 0.00000 1.00000
  O3 O 0.54685 0.65448 0.00000 1.00000
  F1 F 0.26810 0.23541 0.50000 1.00000
  F2 F 0.96731 0.73190 0.50000 1.00000
  F3 F 0.76459 0.03269 0.50000 1.00000
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