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ZrPIr

Alexandria ALEX

Alex-ID: agm005683420 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrPIr
Alex-ID
agm005683420
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
282.46
ų
Cell a
3.8947
Å
Cell b
6.5142
Å
Cell c
11.1337
Å
α angle
89.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPIr
Zr
6.00 · 33.3%
P
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.1314
eV/atom
Corrected total energy
-157.2790
eV
Raw total energy
-157.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.6830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

ZrPIr

Computed at

2023-06-18 06:44:18.236630

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: agm005683420).

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 agm005683420
data_agm005683420
_cell_length_a     3.89467
_cell_length_b     6.51415
_cell_length_c     11.13373
_cell_angle_alpha  89.53979
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.45901
_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 0.75000 0.52930 0.38021 1.00000
  Zr2 Zr 0.25000 0.97448 0.71177 1.00000
  Zr3 Zr 0.75000 0.02552 0.28823 1.00000
  Zr4 Zr 0.75000 0.65242 0.07895 1.00000
  Zr5 Zr 0.25000 0.47070 0.61979 1.00000
  Zr6 Zr 0.25000 0.34758 0.92105 1.00000
  P1 P 0.25000 0.76080 0.91681 1.00000
  P2 P 0.75000 0.26882 0.74938 1.00000
  P3 P 0.75000 0.76068 0.58258 1.00000
  P4 P 0.75000 0.23920 0.08319 1.00000
  P5 P 0.25000 0.23932 0.41742 1.00000
  P6 P 0.25000 0.73118 0.25062 1.00000
  Ir1 Ir 0.25000 0.98277 0.09181 1.00000
  Ir2 Ir 0.25000 0.85168 0.45920 1.00000
  Ir3 Ir 0.75000 0.63405 0.79332 1.00000
  Ir4 Ir 0.75000 0.14832 0.54080 1.00000
  Ir5 Ir 0.25000 0.36595 0.20668 1.00000
  Ir6 Ir 0.75000 0.01723 0.90819 1.00000
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