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Pa2Ge5Rh3

Alexandria ALEX

Alex-ID: agm003345686 · Space group: Ibam (#72)

Basic Information

Formula
Pa2Ge5Rh3
Alex-ID
agm003345686
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
361.67
ų
Cell a
6.1209
Å
Cell b
8.3179
Å
Cell c
8.3179
Å
α angle
74.32
°
β angle
68.41
°
γ angle
68.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ge5Rh3
Pa
4.00 · 20.0%
Ge
10.00 · 50.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.6499
eV/atom
Corrected total energy
-141.2750
eV
Raw total energy
-141.2750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
13.0834
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Pa(GeRh)2 PaGe3 Pa(Ge2Rh3)2

Computed at

2022-01-30 17:18:11.920285

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: agm003345686).

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 agm003345686
data_agm003345686
_cell_length_a     6.12087
_cell_length_b     8.31788
_cell_length_c     8.31788
_cell_angle_alpha  74.31731
_cell_angle_beta   68.41171
_cell_angle_gamma  68.41171
_cell_volume       361.66923
_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
  Pa1 Pa 0.13656 0.59034 0.13654 1.00000
  Pa2 Pa 0.63656 0.13654 0.59034 1.00000
  Pa3 Pa 0.86344 0.40966 0.86346 1.00000
  Pa4 Pa 0.36344 0.86346 0.40966 1.00000
  Ge1 Ge 0.40142 0.25934 0.93782 1.00000
  Ge2 Ge 0.90142 0.93782 0.25934 1.00000
  Ge3 Ge 0.59858 0.74066 0.06218 1.00000
  Ge4 Ge 0.09858 0.06218 0.74066 1.00000
  Ge5 Ge 0.46980 0.78020 0.78020 1.00000
  Ge6 Ge 0.53020 0.21980 0.21980 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.03020 0.21980 0.21980 1.00000
  Ge10 Ge 0.96980 0.78020 0.78020 1.00000
  Rh1 Rh 0.35601 0.53673 0.75126 1.00000
  Rh2 Rh 0.85601 0.75126 0.53673 1.00000
  Rh3 Rh 0.64399 0.46327 0.24874 1.00000
  Rh4 Rh 0.14399 0.24874 0.46327 1.00000
  Rh5 Rh 0.25000 0.00000 0.00000 1.00000
  Rh6 Rh 0.75000 0.00000 0.00000 1.00000
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