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Pr2Ge3Rh

Alexandria ALEX

Alex-ID: agm003411684 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Ge3Rh
Alex-ID
agm003411684
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
269.63
ų
Cell a
6.0311
Å
Cell b
6.0311
Å
Cell c
8.5652
Å
α angle
110.87
°
β angle
110.87
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ge3Rh
Pr
4.00 · 33.3%
Ge
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.8326
eV/atom
Corrected total energy
-71.5346
eV
Raw total energy
-71.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
4.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

PrGe2Rh PrGe

Computed at

2022-02-13 06:37:50.378385

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: agm003411684).

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 agm003411684
data_agm003411684
_cell_length_a     6.03113
_cell_length_b     6.03113
_cell_length_c     8.56517
_cell_angle_alpha  110.87472
_cell_angle_beta   110.87472
_cell_angle_gamma  89.30795
_cell_volume       269.63110
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.74865 0.25135 0.00000 1.00000
  Pr3 Pr 0.25000 0.75000 0.50000 1.00000
  Pr4 Pr 0.25135 0.74865 0.00000 1.00000
  Ge1 Ge 0.83138 0.83138 0.16905 1.00000
  Ge2 Ge 0.66233 0.66233 0.83095 1.00000
  Ge3 Ge 0.16862 0.16862 0.83095 1.00000
  Ge4 Ge 0.33767 0.33767 0.16905 1.00000
  Ge5 Ge 0.16867 0.16867 0.33735 1.00000
  Ge6 Ge 0.83133 0.83133 0.66265 1.00000
  Rh1 Rh 0.66667 0.66667 0.33335 1.00000
  Rh2 Rh 0.33333 0.33333 0.66665 1.00000
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