Zr9(HN2)2

Alexandria ALEX

Alex-ID: agm005642775 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Zr9(HN2)2

Alex-ID

agm005642775

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

446.72

Å³

Cell a

5.6846

Cell b

5.6849

Cell c

15.9612

α angle

90.00

β angle

90.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr9(HN2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0709

eV/atom

Formation energy

-1.1391

eV/atom

Corrected total energy

-264.6189

Raw total energy

-264.6189

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

16.2417

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Zr2HN Zr2N Zr

Computed at

2023-06-15 10:42:16.589406

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: agm005642775).

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 agm005642775
data_agm005642775
_cell_length_a     5.68458
_cell_length_b     5.68494
_cell_length_c     15.96121
_cell_angle_alpha  89.99841
_cell_angle_beta   89.99958
_cell_angle_gamma  60.00317
_cell_volume       446.71952
_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
  Zr1 Zr 0.00023 0.34817 0.75003 1.00000
  Zr2 Zr 0.34845 0.65173 0.74998 1.00000
  Zr3 Zr 0.65204 0.99995 0.74999 1.00000
  Zr4 Zr 0.99977 0.65183 0.24997 1.00000
  Zr5 Zr 0.65155 0.34827 0.25002 1.00000
  Zr6 Zr 0.34796 0.00005 0.25001 1.00000
  Zr7 Zr 0.65531 0.99397 0.41685 1.00000
  Zr8 Zr 0.99389 0.35075 0.41684 1.00000
  Zr9 Zr 0.35062 0.65537 0.41687 1.00000
  Zr10 Zr 0.64925 0.00606 0.08316 1.00000
  Zr11 Zr 0.34463 0.64928 0.08315 1.00000
  Zr12 Zr 0.00598 0.34465 0.08313 1.00000
  Zr13 Zr 0.34469 0.00603 0.58315 1.00000
  Zr14 Zr 0.00611 0.64925 0.58316 1.00000
  Zr15 Zr 0.64938 0.34463 0.58313 1.00000
  Zr16 Zr 0.35075 0.99394 0.91684 1.00000
  Zr17 Zr 0.65537 0.35072 0.91685 1.00000
  Zr18 Zr 0.99402 0.65535 0.91687 1.00000
  H1 H 0.99967 0.00030 0.33550 1.00000
  H2 H 0.99980 0.99983 0.16449 1.00000
  H3 H 0.00033 0.99970 0.66450 1.00000
  H4 H 0.00020 0.00017 0.83551 1.00000
  N1 N 0.33334 0.33332 0.99607 1.00000
  N2 N 0.33333 0.33332 0.49607 1.00000
  N3 N 0.66666 0.66668 0.00393 1.00000
  N4 N 0.33319 0.33333 0.17124 1.00000
  N5 N 0.66667 0.66668 0.50393 1.00000
  N6 N 0.66650 0.66673 0.32876 1.00000
  N7 N 0.33350 0.33327 0.67124 1.00000
  N8 N 0.66681 0.66667 0.82876 1.00000

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