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Pa2Ge7Rh12

Alexandria ALEX

Alex-ID: agm005659384 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pa2Ge7Rh12
Alex-ID
agm005659384
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
336.95
ų
Cell a
3.8758
Å
Cell b
10.0192
Å
Cell c
10.0192
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ge7Rh12
Pa
2.00 · 9.5%
Ge
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.6603
eV/atom
Corrected total energy
-153.4020
eV
Raw total energy
-153.4019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
12.9476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Ge2Rh3 PaRh3 Pa(Ge2Rh3)2

Computed at

2023-06-21 07:43:55.158077

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: agm005659384).

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 agm005659384
data_agm005659384
_cell_length_a     3.87582
_cell_length_b     10.01923
_cell_length_c     10.01923
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.94760
_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 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.04676 0.77555 1.00000
  Ge3 Ge 0.00000 0.72878 0.95324 1.00000
  Ge4 Ge 0.00000 0.22445 0.27122 1.00000
  Ge5 Ge 0.50000 0.62909 0.56422 1.00000
  Ge6 Ge 0.50000 0.93513 0.37091 1.00000
  Ge7 Ge 0.50000 0.43578 0.06487 1.00000
  Rh1 Rh 0.50000 0.88422 0.59283 1.00000
  Rh2 Rh 0.50000 0.70861 0.11578 1.00000
  Rh3 Rh 0.50000 0.40717 0.29139 1.00000
  Rh4 Rh 0.50000 0.21606 0.79549 1.00000
  Rh5 Rh 0.50000 0.57943 0.78394 1.00000
  Rh6 Rh 0.50000 0.20451 0.42057 1.00000
  Rh7 Rh 0.00000 0.05724 0.53641 1.00000
  Rh8 Rh 0.00000 0.47917 0.94276 1.00000
  Rh9 Rh 0.00000 0.46359 0.52083 1.00000
  Rh10 Rh 0.00000 0.78806 0.74336 1.00000
  Rh11 Rh 0.00000 0.95530 0.21194 1.00000
  Rh12 Rh 0.00000 0.25664 0.04470 1.00000
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