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Pr23Cd4Ir7

Alexandria ALEX

Alex-ID: agm005276428 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Pr23Cd4Ir7
Alex-ID
agm005276428
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
2,019.62
ų
Cell a
10.1160
Å
Cell b
10.1160
Å
Cell c
22.7890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr23Cd4Ir7
Pr
46.00 · 67.6%
Cd
8.00 · 11.8%
Ir
14.00 · 20.6%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.4436
eV/atom
Corrected total energy
-381.6653
eV
Raw total energy
-381.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
62.8270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C23_0_spg186

Decomposition

Pr7Ir3 Pr4CdIr

Computed at

2023-01-01 22:41:51.373680

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: agm005276428).

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 agm005276428
data_agm005276428
_cell_length_a     10.11596
_cell_length_b     10.11596
_cell_length_c     22.78897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2019.61968
_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
  Pr1 Pr 0.20612 0.41223 0.72007 1.00000
  Pr2 Pr 0.20612 0.79388 0.72007 1.00000
  Pr3 Pr 0.79388 0.58777 0.22007 1.00000
  Pr4 Pr 0.58777 0.79388 0.72007 1.00000
  Pr5 Pr 0.79388 0.20612 0.22007 1.00000
  Pr6 Pr 0.41223 0.20612 0.22007 1.00000
  Pr7 Pr 0.79303 0.58607 0.94679 1.00000
  Pr8 Pr 0.79303 0.20697 0.94679 1.00000
  Pr9 Pr 0.20697 0.41393 0.44679 1.00000
  Pr10 Pr 0.41393 0.20697 0.94679 1.00000
  Pr11 Pr 0.20697 0.79303 0.44679 1.00000
  Pr12 Pr 0.58607 0.79303 0.44679 1.00000
  Pr13 Pr 0.20737 0.41475 0.98977 1.00000
  Pr14 Pr 0.20737 0.79263 0.98977 1.00000
  Pr15 Pr 0.79263 0.58525 0.48977 1.00000
  Pr16 Pr 0.58525 0.79263 0.98977 1.00000
  Pr17 Pr 0.79263 0.20737 0.48977 1.00000
  Pr18 Pr 0.41475 0.20737 0.48977 1.00000
  Pr19 Pr 0.87263 0.74526 0.63585 1.00000
  Pr20 Pr 0.87263 0.12737 0.63585 1.00000
  Pr21 Pr 0.12737 0.25474 0.13585 1.00000
  Pr22 Pr 0.25474 0.12737 0.63585 1.00000
  Pr23 Pr 0.12737 0.87263 0.13585 1.00000
  Pr24 Pr 0.74526 0.87263 0.13585 1.00000
  Pr25 Pr 0.45992 0.91984 0.85538 1.00000
  Pr26 Pr 0.45992 0.54008 0.85538 1.00000
  Pr27 Pr 0.54008 0.08016 0.35538 1.00000
  Pr28 Pr 0.08016 0.54008 0.85538 1.00000
  Pr29 Pr 0.54008 0.45992 0.35538 1.00000
  Pr30 Pr 0.91984 0.45992 0.35538 1.00000
  Pr31 Pr 0.00000 0.00000 0.99670 1.00000
  Pr32 Pr 0.00000 0.00000 0.49670 1.00000
  Pr33 Pr 0.46051 0.92103 0.58631 1.00000
  Pr34 Pr 0.46051 0.53949 0.58631 1.00000
  Pr35 Pr 0.53949 0.07897 0.08631 1.00000
  Pr36 Pr 0.07897 0.53949 0.58631 1.00000
  Pr37 Pr 0.53949 0.46051 0.08631 1.00000
  Pr38 Pr 0.92103 0.46051 0.08631 1.00000
  Pr39 Pr 0.79777 0.59554 0.78264 1.00000
  Pr40 Pr 0.79777 0.20223 0.78264 1.00000
  Pr41 Pr 0.20223 0.40446 0.28264 1.00000
  Pr42 Pr 0.40446 0.20223 0.78264 1.00000
  Pr43 Pr 0.20223 0.79777 0.28264 1.00000
  Pr44 Pr 0.59554 0.79777 0.28264 1.00000
  Pr45 Pr 0.66667 0.33333 0.64606 1.00000
  Pr46 Pr 0.33333 0.66667 0.14606 1.00000
  Cd1 Cd 0.00000 0.00000 0.74907 1.00000
  Cd2 Cd 0.00000 0.00000 0.24907 1.00000
  Cd3 Cd 0.10669 0.21338 0.86273 1.00000
  Cd4 Cd 0.10669 0.89331 0.86273 1.00000
  Cd5 Cd 0.89331 0.78662 0.36273 1.00000
  Cd6 Cd 0.78662 0.89331 0.86273 1.00000
  Cd7 Cd 0.89331 0.10669 0.36273 1.00000
  Cd8 Cd 0.21338 0.10669 0.36273 1.00000
  Ir1 Ir 0.52065 0.04131 0.71106 1.00000
  Ir2 Ir 0.52065 0.47935 0.71106 1.00000
  Ir3 Ir 0.47935 0.95869 0.21106 1.00000
  Ir4 Ir 0.95869 0.47935 0.71106 1.00000
  Ir5 Ir 0.47935 0.52065 0.21106 1.00000
  Ir6 Ir 0.04131 0.52065 0.21106 1.00000
  Ir7 Ir 0.66667 0.33333 0.86375 1.00000
  Ir8 Ir 0.33333 0.66667 0.36375 1.00000
  Ir9 Ir 0.14344 0.28688 0.56311 1.00000
  Ir10 Ir 0.14344 0.85656 0.56311 1.00000
  Ir11 Ir 0.85656 0.71312 0.06311 1.00000
  Ir12 Ir 0.71312 0.85656 0.56311 1.00000
  Ir13 Ir 0.85656 0.14344 0.06311 1.00000
  Ir14 Ir 0.28688 0.14344 0.06311 1.00000
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