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Pr2GeIr2

Alexandria ALEX

Alex-ID: agm002277985 · Space group: C2/c (#15)

Basic Information

Formula
Pr2GeIr2
Alex-ID
agm002277985
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.66
ų
Cell a
5.7518
Å
Cell b
5.7518
Å
Cell c
7.9335
Å
α angle
78.72
°
β angle
78.72
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GeIr2
Pr
4.00 · 40.0%
Ge
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.7393
eV/atom
Corrected total energy
-71.2079
eV
Raw total energy
-71.2079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
7.2136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Pr3(GeIr)2 PrIr2

Computed at

2023-03-25 19:33:12.263027

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: agm002277985).

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 agm002277985
data_agm002277985
_cell_length_a     5.75179
_cell_length_b     5.75180
_cell_length_c     7.93350
_cell_angle_alpha  78.72442
_cell_angle_beta   78.72436
_cell_angle_gamma  59.64709
_cell_volume       220.66170
_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 0.70924 0.99539 0.14864 1.00000
  Pr2 Pr 0.00460 0.29076 0.35136 1.00000
  Pr3 Pr 0.29076 0.00461 0.85136 1.00000
  Pr4 Pr 0.99539 0.70924 0.64864 1.00000
  Ge1 Ge 0.63095 0.36905 0.75000 1.00000
  Ge2 Ge 0.36905 0.63095 0.25000 1.00000
  Ir1 Ir 0.76656 0.50242 0.00089 1.00000
  Ir2 Ir 0.49758 0.23344 0.49911 1.00000
  Ir3 Ir 0.23344 0.49758 0.99911 1.00000
  Ir4 Ir 0.50242 0.76656 0.50089 1.00000
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