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Sc(NF2)3

Alexandria ALEX

Alex-ID: agm005282023 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Sc(NF2)3
Alex-ID
agm005282023
Elements
3
Sites
20
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
278.31
ų
Cell a
5.2330
Å
Cell b
5.2330
Å
Cell c
10.1633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(NF2)3
Sc
2.00 · 10.0%
N
6.00 · 30.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
1.4851
eV/atom
Formation energy
-0.6077
eV/atom
Corrected total energy
-89.5794
eV
Raw total energy
-89.5794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6430
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C6_1235_spg128

Decomposition

NF3 N2 ScF3

Computed at

2023-05-08 06:10:53.375732

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: agm005282023).

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 agm005282023
data_agm005282023
_cell_length_a     5.23296
_cell_length_b     5.23296
_cell_length_c     10.16334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.31133
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.00000 0.50000 0.25000 1.00000
  N4 N 0.50000 0.00000 0.75000 1.00000
  N5 N 0.50000 0.00000 0.25000 1.00000
  N6 N 0.00000 0.50000 0.75000 1.00000
  F1 F 0.50000 0.50000 0.30079 1.00000
  F2 F 0.00000 0.00000 0.80079 1.00000
  F3 F 0.50000 0.50000 0.69921 1.00000
  F4 F 0.00000 0.00000 0.19921 1.00000
  F5 F 0.70761 0.83252 0.50000 1.00000
  F6 F 0.29239 0.16748 0.50000 1.00000
  F7 F 0.79239 0.33252 0.00000 1.00000
  F8 F 0.20761 0.66748 0.00000 1.00000
  F9 F 0.83252 0.29239 0.50000 1.00000
  F10 F 0.16748 0.70761 0.50000 1.00000
  F11 F 0.33252 0.20761 0.00000 1.00000
  F12 F 0.66748 0.79239 0.00000 1.00000
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