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BaZr2Pa2N7

Alexandria ALEX

Alex-ID: agm004589136 · Space group: I4/mmm (#139)

Basic Information

Formula
BaZr2Pa2N7
Alex-ID
agm004589136
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.01
ų
Cell a
4.4765
Å
Cell b
4.4765
Å
Cell c
10.1858
Å
α angle
102.69
°
β angle
102.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr2Pa2N7
Ba
1.00 · 8.3%
Zr
2.00 · 16.7%
Pa
2.00 · 16.7%
N
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-1.5409
eV/atom
Corrected total energy
-112.1749
eV
Raw total energy
-112.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5254
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Pa7N12 Zr3N4 BaN2 BaZrN2

Computed at

2022-06-26 00:37:56.590554

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: agm004589136).

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 agm004589136
data_agm004589136
_cell_length_a     4.47651
_cell_length_b     4.47647
_cell_length_c     10.18580
_cell_angle_alpha  102.69167
_cell_angle_beta   102.69393
_cell_angle_gamma  90.00000
_cell_volume       194.00876
_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
  Ba1 Ba 0.00003 0.00024 0.00006 1.00000
  Zr1 Zr 0.25000 0.75000 0.50001 1.00000
  Zr2 Zr 0.75001 0.24999 0.50002 1.00000
  Pa1 Pa 0.38623 0.38619 0.77245 1.00000
  Pa2 Pa 0.61377 0.61376 0.22754 1.00000
  N1 N 0.36630 0.86625 0.73259 1.00000
  N2 N 0.73681 0.73687 0.47361 1.00000
  N3 N 0.13370 0.63368 0.26740 1.00000
  N4 N 0.63368 0.13369 0.26737 1.00000
  N5 N 0.26319 0.26313 0.52638 1.00000
  N6 N 0.86628 0.36626 0.73256 1.00000
  N7 N 0.50000 0.49963 1.00000 1.00000
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