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Pa4AlRh12

Alexandria ALEX

Alex-ID: agm006019337 · Space group: Im-3m (#229)

Basic Information

Formula
Pa4AlRh12
Alex-ID
agm006019337
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
285.74
ų
Cell a
7.1867
Å
Cell b
7.1867
Å
Cell c
7.1867
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4AlRh12
Pa
4.00 · 23.5%
Al
1.00 · 5.9%
Rh
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.8408
eV/atom
Corrected total energy
-144.2510
eV
Raw total energy
-144.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

Pa2AlRh5 PaRh3 AlRh

Computed at

2023-08-07 15:50:05.575044

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: agm006019337).

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 agm006019337
data_agm006019337
_cell_length_a     7.18674
_cell_length_b     7.18674
_cell_length_c     7.18674
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       285.74227
_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 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 1.00000 0.28232 0.28232 1.00000
  Rh2 Rh 0.00000 0.71768 0.71768 1.00000
  Rh3 Rh 0.71768 0.71768 0.00000 1.00000
  Rh4 Rh 0.28232 0.28232 1.00000 1.00000
  Rh5 Rh 0.28232 0.00000 0.28232 1.00000
  Rh6 Rh 0.71768 1.00000 0.71768 1.00000
  Rh7 Rh 0.50000 0.25000 0.75000 1.00000
  Rh8 Rh 0.50000 0.75000 0.25000 1.00000
  Rh9 Rh 0.75000 0.25000 0.50000 1.00000
  Rh10 Rh 0.25000 0.75000 0.50000 1.00000
  Rh11 Rh 0.75000 0.50000 0.25000 1.00000
  Rh12 Rh 0.25000 0.50000 0.75000 1.00000
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