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Na3(PRh)2

Alexandria ALEX

Alex-ID: agm009696090 · Space group: R-3m (#166)

Basic Information

Formula
Na3(PRh)2
Alex-ID
agm009696090
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.83
ų
Cell a
12.8763
Å
Cell b
12.8763
Å
Cell c
12.8763
Å
α angle
17.20
°
β angle
17.20
°
γ angle
17.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(PRh)2
Na
3.00 · 42.9%
P
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-32.0370
eV
Raw total energy
-32.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_705_spg12

Decomposition

Na2P7Rh12 Na3P Na

Computed at

2024-03-31 05:17:10

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: agm009696090).

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 agm009696090
data_agm009696090
_cell_length_a     12.87632
_cell_length_b     12.87632
_cell_length_c     12.87632
_cell_angle_alpha  17.19727
_cell_angle_beta   17.19727
_cell_angle_gamma  17.19727
_cell_volume       162.83453
_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
  Na2 Na 0.12173 0.12173 0.12173 1.00000
  Na3 Na 0.87827 0.87827 0.87827 1.00000
  P1 P 0.40175 0.40175 0.40175 1.00000
  P2 P 0.59825 0.59825 0.59825 1.00000
  Rh1 Rh 0.27252 0.27252 0.27252 1.00000
  Rh2 Rh 0.72748 0.72748 0.72748 1.00000
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