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Pr5Ge5Ir2

Alexandria ALEX

Alex-ID: agm005665192 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Ge5Ir2
Alex-ID
agm005665192
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.64
ų
Cell a
4.3156
Å
Cell b
8.0267
Å
Cell c
9.0918
Å
α angle
87.19
°
β angle
76.27
°
γ angle
74.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ge5Ir2
Pr
5.00 · 41.7%
Ge
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.7340
eV/atom
Corrected total energy
-73.5366
eV
Raw total energy
-73.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pr2Ge2Ir PrGe

Computed at

2023-06-19 00:10:38.032820

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: agm005665192).

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 agm005665192
data_agm005665192
_cell_length_a     4.31559
_cell_length_b     8.02665
_cell_length_c     9.09185
_cell_angle_alpha  87.18879
_cell_angle_beta   76.27082
_cell_angle_gamma  74.40541
_cell_volume       294.64192
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.69134 0.69506 0.92226 1.00000
  Pr3 Pr 0.37432 0.92275 0.32860 1.00000
  Pr4 Pr 0.62568 0.07725 0.67140 1.00000
  Pr5 Pr 0.30866 0.30494 0.07774 1.00000
  Ge1 Ge 0.71712 0.22677 0.33900 1.00000
  Ge2 Ge 0.94529 0.30434 0.80508 1.00000
  Ge3 Ge 0.05471 0.69566 0.19492 1.00000
  Ge4 Ge 0.28288 0.77323 0.66100 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.38214 0.47074 0.76497 1.00000
  Ir2 Ir 0.61786 0.52926 0.23503 1.00000
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