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ZrPaN2O

Alexandria ALEX

Alex-ID: agm005014663 · Space group: Cmcm (#63)

Basic Information

Formula
ZrPaN2O
Alex-ID
agm005014663
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.34
ų
Cell a
3.2568
Å
Cell b
5.6216
Å
Cell c
7.4950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaN2O
Zr
2.00 · 20.0%
Pa
2.00 · 20.0%
N
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
-2.3734
eV/atom
Corrected total energy
-101.5537
eV
Raw total energy
-100.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1394
eV
DOS at Fermi level
3.4104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1847_spg63

Decomposition

PaNO ZrN

Computed at

2022-07-04 17:28:12.131915

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: agm005014663).

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 agm005014663
data_agm005014663
_cell_length_a     3.25680
_cell_length_b     5.62156
_cell_length_c     7.49501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.83825
_cell_volume       131.33783
_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 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.24779 0.49558 0.75000 1.00000
  Pa2 Pa 0.75221 0.50442 0.25000 1.00000
  N1 N 0.64022 0.28044 0.56595 1.00000
  N2 N 0.35978 0.71956 0.43405 1.00000
  N3 N 0.35978 0.71956 0.06595 1.00000
  N4 N 0.64022 0.28044 0.93405 1.00000
  O1 O 0.90362 0.80724 0.75000 1.00000
  O2 O 0.09638 0.19276 0.25000 1.00000
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