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NaP2Rh5

Alexandria ALEX

Alex-ID: agm005960396 · Space group: Immm (#71)

Basic Information

Formula
NaP2Rh5
Alex-ID
agm005960396
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.09
ų
Cell a
3.7481
Å
Cell b
6.2646
Å
Cell c
6.2646
Å
α angle
64.40
°
β angle
72.59
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaP2Rh5
Na
1.00 · 12.5%
P
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.4779
eV/atom
Corrected total energy
-52.7192
eV
Raw total energy
-52.7192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

PRh2 Na Rh

Computed at

2023-08-29 06:38:31

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: agm005960396).

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 agm005960396
data_agm005960396
_cell_length_a     3.74813
_cell_length_b     6.26456
_cell_length_c     6.26456
_cell_angle_alpha  64.39679
_cell_angle_beta   72.59323
_cell_angle_gamma  72.59322
_cell_volume       124.08508
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  P1 P 0.76776 0.73224 0.73224 1.00000
  P2 P 0.23224 0.26776 0.26776 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.65126 0.55267 0.14481 1.00000
  Rh3 Rh 0.34874 0.44733 0.85519 1.00000
  Rh4 Rh 0.34874 0.85519 0.44733 1.00000
  Rh5 Rh 0.65126 0.14481 0.55267 1.00000
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