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Nd2PRh6C

Alexandria ALEX

Alex-ID: agm059046501 · Space group: R-3m (#166)

Basic Information

Formula
Nd2PRh6C
Alex-ID
agm059046501
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.26
ų
Cell a
6.5753
Å
Cell b
6.5753
Å
Cell c
6.5753
Å
α angle
52.84
°
β angle
52.84
°
γ angle
52.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PRh6C
Nd
2.00 · 20.0%
P
1.00 · 10.0%
Rh
6.00 · 60.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.6050
eV/atom
Corrected total energy
-74.3373
eV
Raw total energy
-74.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Nd2PRh6 C

Computed at

2024-08-25 16:14:40.142730

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: agm059046501).

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 agm059046501
data_agm059046501
_cell_length_a     6.57526
_cell_length_b     6.57526
_cell_length_c     6.57526
_cell_angle_alpha  52.83969
_cell_angle_beta   52.83969
_cell_angle_gamma  52.83969
_cell_volume       167.25986
_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 0.72822 0.72822 0.72822 1.00000
  Nd2 Nd 0.27178 0.27178 0.27178 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.78484 0.26226 0.26226 1.00000
  Rh2 Rh 0.26226 0.26226 0.78484 1.00000
  Rh3 Rh 0.26226 0.78484 0.26226 1.00000
  Rh4 Rh 0.73774 0.21516 0.73774 1.00000
  Rh5 Rh 0.73774 0.73774 0.21516 1.00000
  Rh6 Rh 0.21516 0.73774 0.73774 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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