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ZrPaIr2

Alexandria ALEX

Alex-ID: agm005689630 · Space group: P2/c (#13)

Basic Information

Formula
ZrPaIr2
Alex-ID
agm005689630
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
326.45
ų
Cell a
5.4942
Å
Cell b
5.4692
Å
Cell c
11.2069
Å
α angle
90.00
°
β angle
104.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaIr2
Zr
4.00 · 25.0%
Pa
4.00 · 25.0%
Ir
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.8684
eV/atom
Corrected total energy
-156.9704
eV
Raw total energy
-156.9704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
14.2800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

ZrPaIr2

Computed at

2023-07-13 19:12:00.497514

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: agm005689630).

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 agm005689630
data_agm005689630
_cell_length_a     5.49417
_cell_length_b     5.46923
_cell_length_c     11.20688
_cell_angle_alpha  90.00000
_cell_angle_beta   104.20859
_cell_angle_gamma  90.00000
_cell_volume       326.45266
_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 0.55168 0.87728 0.35419 1.00000
  Zr2 Zr 0.44832 0.12272 0.64581 1.00000
  Zr3 Zr 0.94832 0.87728 0.14581 1.00000
  Zr4 Zr 0.05168 0.12272 0.85419 1.00000
  Pa1 Pa 0.94406 0.62127 0.63795 1.00000
  Pa2 Pa 0.05594 0.37873 0.36205 1.00000
  Pa3 Pa 0.55594 0.62127 0.86205 1.00000
  Pa4 Pa 0.44406 0.37873 0.13795 1.00000
  Ir1 Ir 0.92684 0.37519 0.09973 1.00000
  Ir2 Ir 0.07316 0.62481 0.90027 1.00000
  Ir3 Ir 0.57316 0.37519 0.40027 1.00000
  Ir4 Ir 0.42684 0.62481 0.59973 1.00000
  Ir5 Ir 0.58060 0.12075 0.90307 1.00000
  Ir6 Ir 0.41940 0.87925 0.09693 1.00000
  Ir7 Ir 0.91940 0.12075 0.59693 1.00000
  Ir8 Ir 0.08060 0.87925 0.40307 1.00000
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