Hf9(HN2)2

Alexandria ALEX

Alex-ID: agm005642759 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Hf9(HN2)2

Alex-ID

agm005642759

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

424.18

Å³

Cell a

5.5976

Cell b

5.5976

Cell c

15.6326

α angle

89.99

β angle

89.99

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf9(HN2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0783

eV/atom

Formation energy

-1.1646

eV/atom

Corrected total energy

-290.6787

Raw total energy

-290.6788

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0004

DOS at Fermi level

15.0819

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Hf3N2 Hf3N Hf2HN

Computed at

2023-06-18 16:17:03.051511

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: agm005642759).

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 agm005642759
data_agm005642759
_cell_length_a     5.59763
_cell_length_b     5.59763
_cell_length_c     15.63258
_cell_angle_alpha  89.99189
_cell_angle_beta   89.99189
_cell_angle_gamma  59.99519
_cell_volume       424.17796
_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
  Hf1 Hf 0.99971 0.35007 0.25002 1.00000
  Hf2 Hf 0.64993 0.00029 0.24998 1.00000
  Hf3 Hf 0.34956 0.65044 0.25000 1.00000
  Hf4 Hf 0.00029 0.64993 0.74998 1.00000
  Hf5 Hf 0.35007 0.99971 0.75002 1.00000
  Hf6 Hf 0.65044 0.34956 0.75000 1.00000
  Hf7 Hf 0.34423 0.65129 0.91644 1.00000
  Hf8 Hf 0.00470 0.34408 0.91645 1.00000
  Hf9 Hf 0.65151 0.00445 0.91645 1.00000
  Hf10 Hf 0.34871 0.65577 0.58356 1.00000
  Hf11 Hf 0.65592 0.99530 0.58355 1.00000
  Hf12 Hf 0.99555 0.34849 0.58355 1.00000
  Hf13 Hf 0.65577 0.34871 0.08356 1.00000
  Hf14 Hf 0.99530 0.65592 0.08355 1.00000
  Hf15 Hf 0.34849 0.99555 0.08355 1.00000
  Hf16 Hf 0.65129 0.34423 0.41644 1.00000
  Hf17 Hf 0.34408 0.00470 0.41645 1.00000
  Hf18 Hf 0.00445 0.65151 0.41645 1.00000
  H1 H 0.00062 0.99920 0.83578 1.00000
  H2 H 0.00080 0.99938 0.66422 1.00000
  H3 H 0.99938 0.00080 0.16422 1.00000
  H4 H 0.99920 0.00062 0.33578 1.00000
  N1 N 0.66665 0.66663 0.49649 1.00000
  N2 N 0.66663 0.66665 0.99649 1.00000
  N3 N 0.33335 0.33337 0.50351 1.00000
  N4 N 0.66687 0.66640 0.67048 1.00000
  N5 N 0.33337 0.33335 0.00351 1.00000
  N6 N 0.33360 0.33313 0.82952 1.00000
  N7 N 0.66640 0.66687 0.17048 1.00000
  N8 N 0.33313 0.33360 0.32952 1.00000

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