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Zr9NpPa2

Alexandria ALEX

Alex-ID: agm101923095 · Space group: P6/mmm (#191)

Basic Information

Formula
Zr9NpPa2
Alex-ID
agm101923095
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
284.03
ų
Cell a
10.2766
Å
Cell b
10.2766
Å
Cell c
3.1045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr9NpPa2
Zr
9.00 · 75.0%
Np
1.00 · 8.3%
Pa
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
0.1656
eV/atom
Corrected total energy
-106.8845
eV
Raw total energy
-106.8845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.1502
Total magnetisation
3.9381
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Zr Np Pa

Computed at

2025-05-21 15:02:02

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: agm101923095).

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 agm101923095
data_agm101923095
_cell_length_a     10.27664
_cell_length_b     10.27664
_cell_length_c     3.10453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96930
_cell_volume       284.02932
_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 0.67169 0.32831 0.50348 1.00000
  Zr2 Zr 0.50000 0.00000 0.00457 1.00000
  Zr3 Zr 0.00000 0.00000 0.00560 1.00000
  Zr4 Zr 0.67165 0.84342 0.50484 1.00000
  Zr5 Zr 0.32831 0.67169 0.50348 1.00000
  Zr6 Zr 0.84342 0.67165 0.50484 1.00000
  Zr7 Zr 0.32835 0.15658 0.50484 1.00000
  Zr8 Zr 0.00000 0.50000 0.00457 1.00000
  Zr9 Zr 0.15658 0.32835 0.50484 1.00000
  Np1 Np 0.50000 0.50000 0.00392 1.00000
  Pa1 Pa 0.83337 0.16663 0.00414 1.00000
  Pa2 Pa 0.16663 0.83337 0.00414 1.00000
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