NaP4(RhO7)2

Alexandria ALEX

Alex-ID: agm020032091 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaP4(RhO7)2

Alex-ID

agm020032091

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

261.21

Å³

Cell a

4.8343

Cell b

7.0164

Cell c

8.0186

α angle

90.82

β angle

92.24

γ angle

105.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaP4(RhO7)2

1.00 · 4.8%

4.00 · 19.0%

2.00 · 9.5%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0014

eV/atom

Formation energy

-2.2331

eV/atom

Corrected total energy

-153.9714

Raw total energy

-144.1394

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0099

DOS at Fermi level

7.2394

Total magnetisation

1.0392

μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

NaP4(RhO7)2

Computed at

2024-12-11 07:55:40

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: agm020032091).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020032091
data_agm020032091
_cell_length_a     4.83435
_cell_length_b     7.01637
_cell_length_c     8.01865
_cell_angle_alpha  90.82222
_cell_angle_beta   92.24051
_cell_angle_gamma  105.96190
_cell_volume       261.21341
_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 0.50000 1.00000
  P1 P 0.38491 0.76132 0.80530 1.00000
  P2 P 0.61509 0.23868 0.19470 1.00000
  P3 P 0.02639 0.62769 0.25642 1.00000
  P4 P 0.97361 0.37231 0.74358 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12905 0.81419 0.15639 1.00000
  O2 O 0.87095 0.18581 0.84361 1.00000
  O3 O 0.47614 0.75481 0.62228 1.00000
  O4 O 0.52386 0.24519 0.37772 1.00000
  O5 O 0.19963 0.54116 0.85441 1.00000
  O6 O 0.80037 0.45884 0.14559 1.00000
  O7 O 0.18823 0.90208 0.80459 1.00000
  O8 O 0.81177 0.09792 0.19541 1.00000
  O9 O 0.28704 0.54973 0.29488 1.00000
  O10 O 0.71296 0.45027 0.70512 1.00000
  O11 O 0.62594 0.79903 0.94046 1.00000
  O12 O 0.37406 0.20097 0.05954 1.00000
  O13 O 0.12692 0.32921 0.58688 1.00000
  O14 O 0.87308 0.67079 0.41312 1.00000

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