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PrNb2HRh6

Alexandria ALEX

Alex-ID: agm008042014 · Space group: R3m (#160)

Basic Information

Formula
PrNb2HRh6
Alex-ID
agm008042014
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
187.65
ų
Cell a
7.9090
Å
Cell b
7.9090
Å
Cell c
7.9090
Å
α angle
40.43
°
β angle
40.43
°
γ angle
40.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNb2HRh6
Pr
1.00 · 10.0%
Nb
2.00 · 20.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3558
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-74.3242
eV
Raw total energy
-74.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
10.1990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_251_spg5

Decomposition

NbRh2 PrRh NbRh3 PrH2

Computed at

2024-05-29 09:44:41.582484

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: agm008042014).

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 agm008042014
data_agm008042014
_cell_length_a     7.90904
_cell_length_b     7.90904
_cell_length_c     7.90904
_cell_angle_alpha  40.43172
_cell_angle_beta   40.43172
_cell_angle_gamma  40.43172
_cell_volume       187.64941
_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
  Pr1 Pr 0.98999 0.98999 0.98999 1.00000
  Nb1 Nb 0.78112 0.78112 0.78112 1.00000
  Nb2 Nb 0.19617 0.19617 0.19617 1.00000
  H1 H 0.59138 0.59138 0.59138 1.00000
  Rh1 Rh 0.76468 0.27164 0.27164 1.00000
  Rh2 Rh 0.27164 0.27164 0.76468 1.00000
  Rh3 Rh 0.27164 0.76468 0.27164 1.00000
  Rh4 Rh 0.71161 0.21308 0.71161 1.00000
  Rh5 Rh 0.71161 0.71161 0.21308 1.00000
  Rh6 Rh 0.21308 0.71161 0.71161 1.00000
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