NbH10N2(OF2)2

Alexandria ALEX

Alex-ID: agm007377426 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

NbH10N2(OF2)2

Alex-ID

agm007377426

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

771.53

Å³

Cell a

9.5517

Cell b

7.6534

Cell c

10.8353

α angle

76.91

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbH10N2(OF2)2

4.00 · 5.3%

40.00 · 52.6%

8.00 · 10.5%

16.00 · 21.1%

Energy & Stability

Energy above hull

0.0406

eV/atom

Formation energy

-1.6046

eV/atom

Corrected total energy

-417.8290

Raw total energy

-412.2106

Electronic Structure

Indirect band gap

1.2312

Direct band gap

1.2321

DOS at Fermi level

-0.0401

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_140_spg14

Decomposition

H4O NbH8N2OF5 H4NF H2O Nb4O7F5

Computed at

2024-09-14 04:22:56.398779

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: agm007377426).

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 agm007377426
data_agm007377426
_cell_length_a     9.55172
_cell_length_b     7.65344
_cell_length_c     10.83533
_cell_angle_alpha  76.91206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       771.52515
_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
  Nb1 Nb 0.06805 0.28405 0.75058 1.00000
  Nb2 Nb 0.43195 0.28405 0.25058 1.00000
  Nb3 Nb 0.56805 0.71595 0.74942 1.00000
  Nb4 Nb 0.93195 0.71595 0.24942 1.00000
  H1 H 0.50465 0.65542 0.33777 1.00000
  H2 H 0.88155 0.15790 0.52524 1.00000
  H3 H 0.99535 0.65542 0.83777 1.00000
  H4 H 0.61845 0.15790 0.02524 1.00000
  H5 H 0.49454 0.24809 0.53599 1.00000
  H6 H 0.24139 0.83506 0.07041 1.00000
  H7 H 0.44912 0.12897 0.68471 1.00000
  H8 H 0.00546 0.24809 0.03599 1.00000
  H9 H 0.50546 0.75191 0.46401 1.00000
  H10 H 0.49535 0.34458 0.66223 1.00000
  H11 H 0.38155 0.84210 0.97476 1.00000
  H12 H 0.86143 0.49917 0.55790 1.00000
  H13 H 0.00465 0.34458 0.16223 1.00000
  H14 H 0.28250 0.02659 0.96033 1.00000
  H15 H 0.94912 0.87103 0.81529 1.00000
  H16 H 0.66029 0.70954 0.39936 1.00000
  H17 H 0.74139 0.16494 0.42959 1.00000
  H18 H 0.16029 0.29046 0.10064 1.00000
  H19 H 0.88742 0.04447 0.40732 1.00000
  H20 H 0.05088 0.12897 0.18471 1.00000
  H21 H 0.13857 0.50083 0.44210 1.00000
  H22 H 0.99454 0.75191 0.96401 1.00000
  H23 H 0.77613 0.41320 0.68160 1.00000
  H24 H 0.25861 0.83506 0.57041 1.00000
  H25 H 0.78250 0.97341 0.53967 1.00000
  H26 H 0.38742 0.95553 0.09268 1.00000
  H27 H 0.71750 0.97341 0.03967 1.00000
  H28 H 0.75861 0.16494 0.92959 1.00000
  H29 H 0.55088 0.87103 0.31529 1.00000
  H30 H 0.36143 0.50083 0.94210 1.00000
  H31 H 0.61258 0.04447 0.90732 1.00000
  H32 H 0.83971 0.70954 0.89936 1.00000
  H33 H 0.33971 0.29046 0.60064 1.00000
  H34 H 0.11258 0.95553 0.59268 1.00000
  H35 H 0.22387 0.58680 0.31840 1.00000
  H36 H 0.63857 0.49917 0.05790 1.00000
  H37 H 0.27613 0.58680 0.81840 1.00000
  H38 H 0.72387 0.41320 0.18160 1.00000
  H39 H 0.11845 0.84210 0.47476 1.00000
  H40 H 0.21750 0.02659 0.46033 1.00000
  N1 N 0.05678 0.25273 0.12010 1.00000
  N2 N 0.17566 0.91397 0.52666 1.00000
  N3 N 0.32434 0.91397 0.02666 1.00000
  N4 N 0.67566 0.08603 0.97334 1.00000
  N5 N 0.55678 0.74727 0.37990 1.00000
  N6 N 0.94322 0.74727 0.87990 1.00000
  N7 N 0.44322 0.25273 0.62010 1.00000
  N8 N 0.82434 0.08603 0.47334 1.00000
  O1 O 0.36359 0.60025 0.86472 1.00000
  O2 O 0.70539 0.82283 0.64944 1.00000
  O3 O 0.63641 0.39975 0.13528 1.00000
  O4 O 0.79461 0.82283 0.14944 1.00000
  O5 O 0.86359 0.39975 0.63528 1.00000
  O6 O 0.20539 0.17717 0.85056 1.00000
  O7 O 0.29461 0.17717 0.35056 1.00000
  O8 O 0.13641 0.60025 0.36472 1.00000
  F1 F 0.99801 0.04968 0.69617 1.00000
  F2 F 0.00199 0.95032 0.30383 1.00000
  F3 F 0.89057 0.45022 0.23676 1.00000
  F4 F 0.91662 0.26948 0.89428 1.00000
  F5 F 0.84102 0.65478 0.42866 1.00000
  F6 F 0.15898 0.34522 0.57134 1.00000
  F7 F 0.58338 0.26948 0.39428 1.00000
  F8 F 0.08338 0.73052 0.10572 1.00000
  F9 F 0.65898 0.65478 0.92866 1.00000
  F10 F 0.39057 0.54978 0.26324 1.00000
  F11 F 0.10943 0.54978 0.76324 1.00000
  F12 F 0.49801 0.95032 0.80383 1.00000
  F13 F 0.34102 0.34522 0.07134 1.00000
  F14 F 0.60943 0.45022 0.73676 1.00000
  F15 F 0.41662 0.73052 0.60572 1.00000
  F16 F 0.50199 0.04968 0.19617 1.00000

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