Navigation

HEAS Data Platform · Materials Science Database

Zr(PaN2)3

Alexandria ALEX

Alex-ID: agm057968482 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Zr(PaN2)3
Alex-ID
agm057968482
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
308.74
ų
Cell a
6.7646
Å
Cell b
6.7646
Å
Cell c
6.7646
Å
α angle
92.36
°
β angle
92.36
°
γ angle
92.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(PaN2)3
Zr
2.00 · 10.0%
Pa
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-1.8428
eV/atom
Corrected total energy
-206.3747
eV
Raw total energy
-206.3747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.4286
Total magnetisation
0.4590
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Pa7N12 Pa2N3 ZrN

Computed at

2025-01-26 13:05:39

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: agm057968482).

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 agm057968482
data_agm057968482
_cell_length_a     6.76459
_cell_length_b     6.76459
_cell_length_c     6.76459
_cell_angle_alpha  92.35935
_cell_angle_beta   92.35935
_cell_angle_gamma  92.35935
_cell_volume       308.73589
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.92834 0.43905 0.74528 1.00000
  Pa2 Pa 0.74528 0.92834 0.43905 1.00000
  Pa3 Pa 0.56095 0.25472 0.07166 1.00000
  Pa4 Pa 0.43905 0.74528 0.92834 1.00000
  Pa5 Pa 0.25472 0.07166 0.56095 1.00000
  Pa6 Pa 0.07166 0.56095 0.25472 1.00000
  N1 N 0.91005 0.31546 0.05949 1.00000
  N2 N 0.94051 0.08995 0.68454 1.00000
  N3 N 0.81745 0.59643 0.46232 1.00000
  N4 N 0.68454 0.94051 0.08995 1.00000
  N5 N 0.59643 0.46232 0.81745 1.00000
  N6 N 0.53768 0.18255 0.40357 1.00000
  N7 N 0.46232 0.81745 0.59643 1.00000
  N8 N 0.40357 0.53768 0.18255 1.00000
  N9 N 0.31546 0.05949 0.91005 1.00000
  N10 N 0.18255 0.40357 0.53768 1.00000
  N11 N 0.05949 0.91005 0.31546 1.00000
  N12 N 0.08995 0.68454 0.94051 1.00000
Get direct link