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ZrPaPN2

Alexandria ALEX

Alex-ID: agm005010579 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrPaPN2
Alex-ID
agm005010579
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.68
ų
Cell a
3.9437
Å
Cell b
6.2822
Å
Cell c
7.3871
Å
α angle
109.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaPN2
Zr
2.00 · 20.0%
Pa
2.00 · 20.0%
P
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-1.5880
eV/atom
Corrected total energy
-94.6035
eV
Raw total energy
-94.6035
eV

Electronic Structure

Indirect band gap
0.4461
eV
Direct band gap
0.5404
eV
DOS at Fermi level
-0.2270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

ZrPN3 Pa4P3N4 ZrN ZrP2

Computed at

2022-07-04 17:40:39.383164

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: agm005010579).

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 agm005010579
data_agm005010579
_cell_length_a     3.94366
_cell_length_b     6.28218
_cell_length_c     7.38713
_cell_angle_alpha  109.34778
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.67877
_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 0.67753 0.42555 1.00000
  Zr2 Zr 0.75000 0.32247 0.57445 1.00000
  Pa1 Pa 0.25000 0.69588 0.93015 1.00000
  Pa2 Pa 0.75000 0.30412 0.06985 1.00000
  P1 P 0.25000 0.04448 0.75146 1.00000
  P2 P 0.75000 0.95552 0.24854 1.00000
  N1 N 0.75000 0.50685 0.37791 1.00000
  N2 N 0.25000 0.49315 0.62209 1.00000
  N3 N 0.75000 0.52122 0.88280 1.00000
  N4 N 0.25000 0.47878 0.11720 1.00000
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