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ZrPaZn6

Alexandria ALEX

Alex-ID: agm005806318 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
ZrPaZn6
Alex-ID
agm005806318
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
142.33
ų
Cell a
4.3562
Å
Cell b
6.1467
Å
Cell c
6.1467
Å
α angle
120.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaZn6
Zr
1.00 · 12.5%
Pa
1.00 · 12.5%
Zn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-26.6345
eV
Raw total energy
-26.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2447
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_547_spg38

Decomposition

PaZn2 Pa2Zn17 ZrZn3

Computed at

2023-07-25 09:12:04.899361

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: agm005806318).

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 agm005806318
data_agm005806318
_cell_length_a     4.35618
_cell_length_b     6.14672
_cell_length_c     6.14672
_cell_angle_alpha  120.14144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.33170
_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 0.08265 0.91735 1.00000
  Pa1 Pa 0.50000 0.41728 0.58272 1.00000
  Zn1 Zn 0.00000 0.04928 0.40035 1.00000
  Zn2 Zn 0.00000 0.59965 0.95072 1.00000
  Zn3 Zn 0.00000 0.60092 0.39908 1.00000
  Zn4 Zn 0.50000 0.43991 0.09413 1.00000
  Zn5 Zn 0.50000 0.90587 0.56009 1.00000
  Zn6 Zn 0.50000 0.90413 0.09587 1.00000
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