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HNF2

Alexandria ALEX

Alex-ID: agm005234469 · Space group: Pca2_1 (#29)

Basic Information

Formula
HNF2
Alex-ID
agm005234469
Elements
3
Sites
16
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
195.20
ų
Cell a
5.0893
Å
Cell b
5.5413
Å
Cell c
6.9217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HNF2
H
4.00 · 25.0%
N
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5990
eV/atom
Formation energy
-0.7045
eV/atom
Corrected total energy
-67.4049
eV
Raw total energy
-67.4049
eV

Electronic Structure

Indirect band gap
4.3439
eV
Direct band gap
4.3439
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7015_spg29

Decomposition

H3N2F3 NF3

Computed at

2023-05-07 03:36:43.395395

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: agm005234469).

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 agm005234469
data_agm005234469
_cell_length_a     5.08928
_cell_length_b     5.54132
_cell_length_c     6.92167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.20007
_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
  H1 H 0.25770 0.09428 0.72245 1.00000
  H2 H 0.74230 0.59428 0.27755 1.00000
  H3 H 0.25770 0.59428 0.77755 1.00000
  H4 H 0.74230 0.09428 0.22245 1.00000
  N1 N 0.28212 0.26779 0.66295 1.00000
  N2 N 0.71788 0.76779 0.33705 1.00000
  N3 N 0.28212 0.76779 0.83705 1.00000
  N4 N 0.71788 0.26779 0.16295 1.00000
  F1 F 0.54660 0.24814 0.59697 1.00000
  F2 F 0.45340 0.74814 0.40303 1.00000
  F3 F 0.54660 0.74814 0.90303 1.00000
  F4 F 0.45340 0.24814 0.09697 1.00000
  F5 F 0.13100 0.24510 0.49130 1.00000
  F6 F 0.86900 0.74510 0.50870 1.00000
  F7 F 0.13100 0.74510 0.00870 1.00000
  F8 F 0.86900 0.24510 0.99130 1.00000
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