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Hf2Pa5N12

Alexandria ALEX

Alex-ID: agm005652059 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Pa5N12
Alex-ID
agm005652059
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.34
ų
Cell a
6.0743
Å
Cell b
6.9918
Å
Cell c
7.4069
Å
α angle
105.04
°
β angle
90.00
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Pa5N12
Hf
2.00 · 10.5%
Pa
5.00 · 26.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
-1.6078
eV/atom
Corrected total energy
-193.3773
eV
Raw total energy
-193.3773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.2112
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Pa7N12 Hf3N4 N2

Computed at

2023-06-26 01:56:23.043520

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: agm005652059).

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 agm005652059
data_agm005652059
_cell_length_a     6.07432
_cell_length_b     6.99185
_cell_length_c     7.40689
_cell_angle_alpha  105.03537
_cell_angle_beta   90.00000
_cell_angle_gamma  115.74623
_cell_volume       271.34146
_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 0.75846 0.00000 0.00000 1.00000
  Hf2 Hf 0.24154 1.00000 1.00000 1.00000
  Pa1 Pa 0.30792 0.61583 0.64588 1.00000
  Pa2 Pa 0.30596 0.61192 0.15870 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.69404 0.38808 0.84130 1.00000
  Pa5 Pa 0.69208 0.38417 0.35412 1.00000
  N1 N 0.99242 0.98484 0.20377 1.00000
  N2 N 0.09880 0.64659 0.90451 1.00000
  N3 N 0.54779 0.64659 0.90451 1.00000
  N4 N 0.09128 0.68455 0.42801 1.00000
  N5 N 0.59327 0.68455 0.42801 1.00000
  N6 N 0.50308 0.00615 0.79839 1.00000
  N7 N 0.49692 0.99385 0.20161 1.00000
  N8 N 0.90872 0.31545 0.57199 1.00000
  N9 N 0.40673 0.31545 0.57199 1.00000
  N10 N 0.90120 0.35341 0.09549 1.00000
  N11 N 0.45221 0.35341 0.09549 1.00000
  N12 N 0.00758 0.01516 0.79623 1.00000
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