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HEAS Data Platform · Materials Science Database

Pa3Rh5N12

Alexandria ALEX

Alex-ID: agm001827342 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Pa3Rh5N12
Alex-ID
agm001827342
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,007.36
ų
Cell a
10.9379
Å
Cell b
10.9379
Å
Cell c
10.9379
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Rh5N12
Pa
12.00 · 15.0%
Rh
20.00 · 25.0%
N
48.00 · 60.0%

Energy & Stability

Energy above hull
0.4340
eV/atom
Formation energy
-0.3977
eV/atom
Corrected total energy
-674.5517
eV
Raw total energy
-674.5517
eV

Electronic Structure

Indirect band gap
0.0446
eV
Direct band gap
0.0611
eV
DOS at Fermi level
54.9599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

RhN2 Pa7N12 Rh

Computed at

2022-03-09 22:39:36.201548

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: agm001827342).

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 agm001827342
data_agm001827342
_cell_length_a     10.93792
_cell_length_b     10.93792
_cell_length_c     10.93792
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1007.35509
_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 0.75000 0.37500 0.12500 1.00000
  Pa2 Pa 0.87500 0.75000 0.12500 1.00000
  Pa3 Pa 0.37500 0.75000 0.62500 1.00000
  Pa4 Pa 0.25000 0.12500 0.37500 1.00000
  Pa5 Pa 0.87500 0.12500 0.25000 1.00000
  Pa6 Pa 0.37500 0.62500 0.25000 1.00000
  Pa7 Pa 0.62500 0.37500 0.75000 1.00000
  Pa8 Pa 0.12500 0.87500 0.75000 1.00000
  Pa9 Pa 0.75000 0.87500 0.62500 1.00000
  Pa10 Pa 0.62500 0.25000 0.37500 1.00000
  Pa11 Pa 0.12500 0.25000 0.87500 1.00000
  Pa12 Pa 0.25000 0.62500 0.87500 1.00000
  Rh1 Rh 0.12500 0.37500 0.25000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.37500 0.25000 0.12500 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.50000 0.00000 1.00000
  Rh7 Rh 0.12500 0.75000 0.37500 1.00000
  Rh8 Rh 0.75000 0.12500 0.87500 1.00000
  Rh9 Rh 0.75000 0.62500 0.37500 1.00000
  Rh10 Rh 0.37500 0.12500 0.75000 1.00000
  Rh11 Rh 0.62500 0.87500 0.25000 1.00000
  Rh12 Rh 0.50000 0.50000 0.50000 1.00000
  Rh13 Rh 0.50000 0.00000 0.00000 1.00000
  Rh14 Rh 0.00000 0.00000 0.50000 1.00000
  Rh15 Rh 0.25000 0.37500 0.62500 1.00000
  Rh16 Rh 0.25000 0.87500 0.12500 1.00000
  Rh17 Rh 0.00000 0.50000 0.50000 1.00000
  Rh18 Rh 0.87500 0.25000 0.62500 1.00000
  Rh19 Rh 0.62500 0.75000 0.87500 1.00000
  Rh20 Rh 0.87500 0.62500 0.75000 1.00000
  N1 N 0.71072 0.12964 0.03481 1.00000
  N2 N 0.32409 0.53481 0.40517 1.00000
  N3 N 0.96519 0.37036 0.28928 1.00000
  N4 N 0.53481 0.21072 0.12964 1.00000
  N5 N 0.58108 0.71072 0.67591 1.00000
  N6 N 0.96519 0.59483 0.17591 1.00000
  N7 N 0.32409 0.78928 0.41892 1.00000
  N8 N 0.09483 0.91892 0.12964 1.00000
  N9 N 0.59483 0.96519 0.67591 1.00000
  N10 N 0.71072 0.58108 0.17591 1.00000
  N11 N 0.78928 0.46519 0.37036 1.00000
  N12 N 0.82409 0.90517 0.03481 1.00000
  N13 N 0.12964 0.71072 0.53481 1.00000
  N14 N 0.37036 0.40517 0.08108 1.00000
  N15 N 0.08108 0.90517 0.37036 1.00000
  N16 N 0.41892 0.12964 0.59483 1.00000
  N17 N 0.08108 0.17591 0.21072 1.00000
  N18 N 0.46519 0.67591 0.09483 1.00000
  N19 N 0.82409 0.91892 0.28928 1.00000
  N20 N 0.12964 0.41892 0.09483 1.00000
  N21 N 0.37036 0.96519 0.78928 1.00000
  N22 N 0.59483 0.62964 0.41892 1.00000
  N23 N 0.90517 0.82409 0.53481 1.00000
  N24 N 0.78928 0.32409 0.91892 1.00000
  N25 N 0.40517 0.37036 0.58108 1.00000
  N26 N 0.09483 0.17591 0.46519 1.00000
  N27 N 0.21072 0.67591 0.08108 1.00000
  N28 N 0.17591 0.08108 0.71072 1.00000
  N29 N 0.62964 0.03481 0.21072 1.00000
  N30 N 0.87036 0.58108 0.90517 1.00000
  N31 N 0.53481 0.32409 0.90517 1.00000
  N32 N 0.58108 0.87036 0.40517 1.00000
  N33 N 0.91892 0.82409 0.78928 1.00000
  N34 N 0.91892 0.09483 0.62964 1.00000
  N35 N 0.87036 0.28928 0.46519 1.00000
  N36 N 0.17591 0.09483 0.96519 1.00000
  N37 N 0.62964 0.59483 0.91892 1.00000
  N38 N 0.40517 0.03481 0.32409 1.00000
  N39 N 0.28928 0.41892 0.82409 1.00000
  N40 N 0.21072 0.53481 0.62964 1.00000
  N41 N 0.90517 0.08108 0.87036 1.00000
  N42 N 0.67591 0.21072 0.58108 1.00000
  N43 N 0.46519 0.78928 0.87036 1.00000
  N44 N 0.03481 0.40517 0.82409 1.00000
  N45 N 0.41892 0.28928 0.32409 1.00000
  N46 N 0.03481 0.62964 0.71072 1.00000
  N47 N 0.67591 0.46519 0.59483 1.00000
  N48 N 0.28928 0.87036 0.96519 1.00000
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