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Pa7RhN12

Alexandria ALEX

Alex-ID: agm013169771 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pa7RhN12
Alex-ID
agm013169771
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.57
ų
Cell a
6.7229
Å
Cell b
6.7229
Å
Cell c
6.7229
Å
α angle
99.24
°
β angle
99.24
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa7RhN12
Pa
7.00 · 35.0%
Rh
1.00 · 5.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.7995
eV/atom
Corrected total energy
-205.2620
eV
Raw total energy
-205.2620
eV

Electronic Structure

Indirect band gap
0.2835
eV
Direct band gap
0.2835
eV
DOS at Fermi level
0.3714
Total magnetisation
1.9562
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pa7N12 Rh

Computed at

2025-01-26 09:35:47

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: agm013169771).

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 agm013169771
data_agm013169771
_cell_length_a     6.72288
_cell_length_b     6.72288
_cell_length_c     6.72288
_cell_angle_alpha  99.23616
_cell_angle_beta   99.23616
_cell_angle_gamma  99.23616
_cell_volume       290.56568
_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 0.90270 0.38152 0.21139 1.00000
  Pa2 Pa 0.61848 0.78861 0.09730 1.00000
  Pa3 Pa 0.78861 0.09730 0.61848 1.00000
  Pa4 Pa 0.50000 0.50000 0.50000 1.00000
  Pa5 Pa 0.21139 0.90270 0.38152 1.00000
  Pa6 Pa 0.38152 0.21139 0.90270 1.00000
  Pa7 Pa 0.09730 0.61848 0.78861 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  N1 N 0.93000 0.68054 0.08685 1.00000
  N2 N 0.31946 0.91315 0.07000 1.00000
  N3 N 0.55843 0.81951 0.42605 1.00000
  N4 N 0.18049 0.57395 0.44157 1.00000
  N5 N 0.91315 0.07000 0.31946 1.00000
  N6 N 0.57395 0.44157 0.18049 1.00000
  N7 N 0.42605 0.55843 0.81951 1.00000
  N8 N 0.08685 0.93000 0.68054 1.00000
  N9 N 0.81951 0.42605 0.55843 1.00000
  N10 N 0.44157 0.18049 0.57395 1.00000
  N11 N 0.68054 0.08685 0.93000 1.00000
  N12 N 0.07000 0.31946 0.91315 1.00000
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