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NdOF3

Alexandria ALEX

Alex-ID: agm005809277 · Space group: P2_1/m (#11)

Basic Information

Formula
NdOF3
Alex-ID
agm005809277
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.15
ų
Cell a
7.5040
Å
Cell b
6.2645
Å
Cell c
7.2422
Å
α angle
96.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdOF3
Nd
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5040
eV/atom
Formation energy
-3.0568
eV/atom
Corrected total energy
-117.1044
eV
Raw total energy
-114.2952
eV

Electronic Structure

Indirect band gap
1.5195
eV
Direct band gap
1.5409
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_8569_spg11

Decomposition

O2 NdF3

Computed at

2023-07-05 11:28:01.812698

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: agm005809277).

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 agm005809277
data_agm005809277
_cell_length_a     7.50404
_cell_length_b     6.26452
_cell_length_c     7.24218
_cell_angle_alpha  96.66536
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99999
_cell_volume       338.14784
_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 0.74994 0.58982 0.46835 1.00000
  Nd2 Nd 0.25006 0.41018 0.53165 1.00000
  Nd3 Nd 0.24994 0.91018 0.03165 1.00000
  Nd4 Nd 0.75006 0.08982 0.96835 1.00000
  O1 O 0.74878 0.42704 0.78120 1.00000
  O2 O 0.25122 0.57296 0.21880 1.00000
  O3 O 0.24878 0.07296 0.71880 1.00000
  O4 O 0.75122 0.92704 0.28120 1.00000
  F1 F 0.74926 0.38805 0.18521 1.00000
  F2 F 0.25074 0.61195 0.81479 1.00000
  F3 F 0.24926 0.11195 0.31479 1.00000
  F4 F 0.75074 0.88805 0.68521 1.00000
  F5 F 0.44505 0.68007 0.44135 1.00000
  F6 F 0.55495 0.31993 0.55865 1.00000
  F7 F 0.94505 0.81993 0.05865 1.00000
  F8 F 0.05495 0.18007 0.94135 1.00000
  F9 F 0.05507 0.67858 0.43907 1.00000
  F10 F 0.94493 0.32142 0.56093 1.00000
  F11 F 0.55507 0.82142 0.06093 1.00000
  F12 F 0.44493 0.17858 0.93907 1.00000
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