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ZrNp4Ta3N8

Alexandria ALEX

Alex-ID: agm048666567 · Space group: R-3m (#166)

Basic Information

Formula
ZrNp4Ta3N8
Alex-ID
agm048666567
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.62
ų
Cell a
6.6321
Å
Cell b
6.6321
Å
Cell c
6.6321
Å
α angle
58.80
°
β angle
58.80
°
γ angle
58.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp4Ta3N8
Zr
1.00 · 6.3%
Np
4.00 · 25.0%
Ta
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.4071
eV/atom
Corrected total energy
-182.0028
eV
Raw total energy
-182.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2370
Total magnetisation
12.2061
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

ZrNpN2 Np5TaN6 TaN

Computed at

2024-11-17 05:28:46.057533

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: agm048666567).

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 agm048666567
data_agm048666567
_cell_length_a     6.63215
_cell_length_b     6.63215
_cell_length_c     6.63215
_cell_angle_alpha  58.79984
_cell_angle_beta   58.79984
_cell_angle_gamma  58.79984
_cell_volume       200.62193
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75412 0.26786 0.75412 1.00000
  N2 N 0.75412 0.75412 0.26786 1.00000
  N3 N 0.73964 0.73964 0.73964 1.00000
  N4 N 0.26786 0.75412 0.75412 1.00000
  N5 N 0.73214 0.24588 0.24588 1.00000
  N6 N 0.26036 0.26036 0.26036 1.00000
  N7 N 0.24588 0.24588 0.73214 1.00000
  N8 N 0.24588 0.73214 0.24588 1.00000
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