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Zr2Pa3Ni2

Alexandria ALEX

Alex-ID: agm009541129 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Pa3Ni2
Alex-ID
agm009541129
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.27
ų
Cell a
5.6436
Å
Cell b
5.6436
Å
Cell c
8.5429
Å
α angle
72.32
°
β angle
72.32
°
γ angle
35.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Pa3Ni2
Zr
2.00 · 28.6%
Pa
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.1453
eV/atom
Corrected total energy
-58.1771
eV
Raw total energy
-58.1771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Pa ZrNi

Computed at

2024-06-24 11:40:20.352998

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: agm009541129).

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 agm009541129
data_agm009541129
_cell_length_a     5.64361
_cell_length_b     5.64361
_cell_length_c     8.54290
_cell_angle_alpha  72.32409
_cell_angle_beta   72.32409
_cell_angle_gamma  35.08874
_cell_volume       148.26950
_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 0.15610 0.15610 0.18572 1.00000
  Zr2 Zr 0.84390 0.84390 0.81428 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.38958 0.38958 0.44245 1.00000
  Pa3 Pa 0.61042 0.61042 0.55755 1.00000
  Ni1 Ni 0.14676 0.14676 0.79331 1.00000
  Ni2 Ni 0.85324 0.85324 0.20669 1.00000
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