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NdPa2Rh3

Alexandria ALEX

Alex-ID: agm005805874 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdPa2Rh3
Alex-ID
agm005805874
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
260.80
ų
Cell a
5.3574
Å
Cell b
5.3514
Å
Cell c
10.5079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPa2Rh3
Nd
2.00 · 16.7%
Pa
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
-0.6084
eV/atom
Corrected total energy
-98.9494
eV
Raw total energy
-98.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
15.7634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2256_spg65

Decomposition

PaRh NdPaRh2

Computed at

2023-08-24 17:05:13.116962

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: agm005805874).

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 agm005805874
data_agm005805874
_cell_length_a     5.35737
_cell_length_b     5.35144
_cell_length_c     10.50786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03669
_cell_volume       260.79931
_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
  Nd1 Nd 0.33396 0.66792 0.25000 1.00000
  Nd2 Nd 0.66604 0.33208 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.66732 0.33464 0.25000 1.00000
  Pa4 Pa 0.33268 0.66536 0.75000 1.00000
  Rh1 Rh 0.66678 0.33357 0.02194 1.00000
  Rh2 Rh 0.99962 0.99924 0.75000 1.00000
  Rh3 Rh 0.66678 0.33357 0.47806 1.00000
  Rh4 Rh 0.00038 0.00076 0.25000 1.00000
  Rh5 Rh 0.33322 0.66643 0.97806 1.00000
  Rh6 Rh 0.33322 0.66643 0.52194 1.00000
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