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NdS(O2F)2

Alexandria ALEX

Alex-ID: agm004852288 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NdS(O2F)2
Alex-ID
agm004852288
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
248.03
ų
Cell a
5.4505
Å
Cell b
7.5766
Å
Cell c
6.0061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdS(O2F)2
Nd
2.00 · 12.5%
S
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-2.8119
eV/atom
Corrected total energy
-108.1377
eV
Raw total energy
-101.1925
eV

Electronic Structure

Indirect band gap
0.0115
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.5834
Total magnetisation
2.0167
μB

Additional Information

Prototype ID

ABC2D4_712_spg31

Decomposition

S(OF)2 SO5 NdF3 Nd2(SO4)3

Computed at

2022-07-18 19:03:36.691434

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: agm004852288).

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 agm004852288
data_agm004852288
_cell_length_a     5.45054
_cell_length_b     7.57656
_cell_length_c     6.00607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.02822
_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 0.13197 0.37545 0.50000 1.00000
  Nd2 Nd 0.63197 0.62455 0.00000 1.00000
  S1 S 0.50216 0.92558 0.50000 1.00000
  S2 S 0.00216 0.07442 0.00000 1.00000
  O1 O 0.27044 0.04110 0.00000 1.00000
  O2 O 0.77044 0.95890 0.50000 1.00000
  O3 O 0.36445 0.09134 0.50000 1.00000
  O4 O 0.86445 0.90866 0.00000 1.00000
  O5 O 0.43963 0.81743 0.69937 1.00000
  O6 O 0.93963 0.18257 0.19937 1.00000
  O7 O 0.93963 0.18257 0.80063 1.00000
  O8 O 0.43963 0.81743 0.30063 1.00000
  F1 F 0.42583 0.44413 0.24478 1.00000
  F2 F 0.42583 0.44413 0.75522 1.00000
  F3 F 0.92583 0.55587 0.74478 1.00000
  F4 F 0.92583 0.55587 0.25522 1.00000
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