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ZrPaIr6

Alexandria ALEX

Alex-ID: agm070153799 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZrPaIr6
Alex-ID
agm070153799
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
131.33
ų
Cell a
4.0373
Å
Cell b
4.0373
Å
Cell c
8.0570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaIr6
Zr
1.00 · 12.5%
Pa
1.00 · 12.5%
Ir
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.7798
eV/atom
Corrected total energy
-77.4510
eV
Raw total energy
-77.4510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

ZrPa2Ir9 Zr4PaIr15

Computed at

2024-08-05 06:33:58.167745

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: agm070153799).

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 agm070153799
data_agm070153799
_cell_length_a     4.03728
_cell_length_b     4.03728
_cell_length_c     8.05701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.32611
_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 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.25433 1.00000
  Ir4 Ir 0.50000 0.00000 0.74567 1.00000
  Ir5 Ir 0.00000 0.50000 0.25433 1.00000
  Ir6 Ir 0.00000 0.50000 0.74567 1.00000
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