SbH2(NF2)3

Alexandria ALEX

Alex-ID: agm005247664 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula

SbH2(NF2)3

Alex-ID

agm005247664

Elements

Sites

Space group

Pmc2_1 (#26)

Crystal system

orthorhombic

Volume

384.07

Å³

Cell a

5.7306

Cell b

7.1255

Cell c

9.4057

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SbH2(NF2)3

2.00 · 8.3%

4.00 · 16.7%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.4939

eV/atom

Formation energy

-1.3068

eV/atom

Corrected total energy

-117.3282

Raw total energy

-117.3282

Electronic Structure

Indirect band gap

1.1943

Direct band gap

1.3000

DOS at Fermi level

-0.0038

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_368_spg26

Decomposition

H3N2F3 SbN2F5 SbNF3 N2

Computed at

2023-05-09 17:34:23.755585

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: agm005247664).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005247664
data_agm005247664
_cell_length_a     5.73063
_cell_length_b     7.12551
_cell_length_c     9.40566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.06802
_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
  Sb1 Sb 0.88338 0.00000 0.31132 1.00000
  Sb2 Sb 0.11662 0.00000 0.81132 1.00000
  H1 H 0.32223 0.13163 0.40905 1.00000
  H2 H 0.32223 0.86837 0.40905 1.00000
  H3 H 0.67777 0.86837 0.90905 1.00000
  H4 H 0.67777 0.13163 0.90905 1.00000
  N1 N 0.59501 0.50000 0.68022 1.00000
  N2 N 0.40499 0.50000 0.18022 1.00000
  N3 N 0.34984 0.50000 0.69641 1.00000
  N4 N 0.65016 0.50000 0.19641 1.00000
  N5 N 0.47461 0.50000 0.56741 1.00000
  N6 N 0.52539 0.50000 0.06741 1.00000
  F1 F 0.18284 0.77990 0.37529 1.00000
  F2 F 0.18284 0.22010 0.37529 1.00000
  F3 F 0.81716 0.22010 0.87529 1.00000
  F4 F 0.81716 0.77990 0.87529 1.00000
  F5 F 0.69509 0.21856 0.22444 1.00000
  F6 F 0.69509 0.78144 0.22444 1.00000
  F7 F 0.30491 0.78144 0.72444 1.00000
  F8 F 0.30491 0.21856 0.72444 1.00000
  F9 F 0.46174 0.00000 0.44231 1.00000
  F10 F 0.53826 0.00000 0.94231 1.00000
  F11 F 0.05795 0.00000 0.13349 1.00000
  F12 F 0.94205 0.00000 0.63349 1.00000

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