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ZrPa2N3

Alexandria ALEX

Alex-ID: agm012124241 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ZrPa2N3
Alex-ID
agm012124241
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
342.77
ų
Cell a
4.8726
Å
Cell b
6.8338
Å
Cell c
10.2939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPa2N3
Zr
4.00 · 16.7%
Pa
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.8308
eV/atom
Corrected total energy
-249.5521
eV
Raw total energy
-249.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
11.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

ZrPa5N6 Zr2PaN3

Computed at

2025-04-15 07:46:04

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: agm012124241).

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 agm012124241
data_agm012124241
_cell_length_a     4.87257
_cell_length_b     6.83382
_cell_length_c     10.29392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.76916
_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 0.25000 0.87683 0.08118 1.00000
  Zr2 Zr 0.25000 0.37683 0.41882 1.00000
  Zr3 Zr 0.75000 0.62317 0.58118 1.00000
  Zr4 Zr 0.75000 0.12317 0.91882 1.00000
  Pa1 Pa 0.25000 0.87624 0.75074 1.00000
  Pa2 Pa 0.25000 0.37624 0.74926 1.00000
  Pa3 Pa 0.25000 0.87190 0.41664 1.00000
  Pa4 Pa 0.25000 0.37190 0.08336 1.00000
  Pa5 Pa 0.75000 0.62810 0.91664 1.00000
  Pa6 Pa 0.75000 0.12810 0.58336 1.00000
  Pa7 Pa 0.75000 0.62376 0.25074 1.00000
  Pa8 Pa 0.75000 0.12376 0.24926 1.00000
  N1 N 0.25000 0.61970 0.58062 1.00000
  N2 N 0.25000 0.11970 0.91938 1.00000
  N3 N 0.25000 0.63387 0.92123 1.00000
  N4 N 0.25000 0.13387 0.57877 1.00000
  N5 N 0.25000 0.62391 0.24993 1.00000
  N6 N 0.25000 0.12391 0.25007 1.00000
  N7 N 0.75000 0.87609 0.74993 1.00000
  N8 N 0.75000 0.37609 0.75007 1.00000
  N9 N 0.75000 0.86613 0.42123 1.00000
  N10 N 0.75000 0.36613 0.07877 1.00000
  N11 N 0.75000 0.88030 0.08062 1.00000
  N12 N 0.75000 0.38030 0.41938 1.00000
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