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Hf3(PaN2)2

Alexandria ALEX

Alex-ID: agm005690168 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(PaN2)2
Alex-ID
agm005690168
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.31
ų
Cell a
3.2100
Å
Cell b
5.5779
Å
Cell c
7.7412
Å
α angle
73.91
°
β angle
78.03
°
γ angle
73.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(PaN2)2
Hf
3.00 · 33.3%
Pa
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-1.6502
eV/atom
Corrected total energy
-95.5194
eV
Raw total energy
-95.5194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
5.3739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

HfPaN2 Hf3N2 Pa

Computed at

2023-06-27 19:02:25.956480

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: agm005690168).

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 agm005690168
data_agm005690168
_cell_length_a     3.20995
_cell_length_b     5.57793
_cell_length_c     7.74121
_cell_angle_alpha  73.91201
_cell_angle_beta   78.03413
_cell_angle_gamma  73.27750
_cell_volume       126.31320
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.21199 0.39207 0.18394 1.00000
  Hf3 Hf 0.78801 0.60793 0.81606 1.00000
  Pa1 Pa 0.59268 0.22335 0.59130 1.00000
  Pa2 Pa 0.40732 0.77665 0.40870 1.00000
  N1 N 0.81324 0.10057 0.27295 1.00000
  N2 N 0.18676 0.89943 0.72705 1.00000
  N3 N 0.39648 0.29943 0.90762 1.00000
  N4 N 0.60352 0.70057 0.09238 1.00000
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