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Pa(Ge2Rh3)2

Alexandria ALEX

Alex-ID: agm003662687 · Space group: P-6m2 (#187)

Basic Information

Formula
Pa(Ge2Rh3)2
Alex-ID
agm003662687
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
173.51
ų
Cell a
3.8379
Å
Cell b
7.2251
Å
Cell c
7.2251
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Ge2Rh3)2
Pa
1.00 · 9.1%
Ge
4.00 · 36.4%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7055
eV/atom
Corrected total energy
-79.8371
eV
Raw total energy
-79.8371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Pa(Ge2Rh3)2

Computed at

2022-04-08 11:09:34.589298

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: agm003662687).

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 agm003662687
data_agm003662687
_cell_length_a     3.83789
_cell_length_b     7.22511
_cell_length_c     7.22511
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.50508
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.80108 0.60217 1.00000
  Ge2 Ge 0.50000 0.39783 0.19892 1.00000
  Ge3 Ge 0.50000 0.80108 0.19892 1.00000
  Ge4 Ge 0.00000 0.33333 0.66667 1.00000
  Rh1 Rh 0.00000 0.53260 0.06521 1.00000
  Rh2 Rh 0.50000 0.61159 0.80579 1.00000
  Rh3 Rh 0.00000 0.53260 0.46740 1.00000
  Rh4 Rh 0.00000 0.93479 0.46740 1.00000
  Rh5 Rh 0.50000 0.19421 0.80579 1.00000
  Rh6 Rh 0.50000 0.19421 0.38841 1.00000
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