Na3As3(RhO6)2

Alexandria ALEX

Alex-ID: agm011237361 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Na3As3(RhO6)2

Alex-ID

agm011237361

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,056.13

Å³

Cell a

10.2344

Cell b

10.2344

Cell c

10.1591

α angle

85.95

β angle

94.05

γ angle

94.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3As3(RhO6)2

12.00 · 15.0%

8.00 · 10.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0227

eV/atom

Formation energy

-1.6854

eV/atom

Corrected total energy

-503.2566

Raw total energy

-469.5467

Electronic Structure

Indirect band gap

1.2708

Direct band gap

1.3400

DOS at Fermi level

-0.0035

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A2B3C3D12_36_spg5

Decomposition

NaAsO3 Na2AsRh3O8 As2O3 RhO2

Computed at

2025-04-01 03:30:56

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: agm011237361).

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 agm011237361
data_agm011237361
_cell_length_a     10.23435
_cell_length_b     10.23435
_cell_length_c     10.15912
_cell_angle_alpha  85.95315
_cell_angle_beta   94.04685
_cell_angle_gamma  94.32183
_cell_volume       1056.13497
_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 0.77439 0.97263 0.40728 1.00000
  Na2 Na 0.97263 0.77439 0.59272 1.00000
  Na3 Na 0.29763 0.70600 0.17106 1.00000
  Na4 Na 0.50310 0.99565 0.23308 1.00000
  Na5 Na 0.27114 0.63958 0.73051 1.00000
  Na6 Na 0.45336 0.82499 0.51569 1.00000
  Na7 Na 0.04875 0.24509 0.93157 1.00000
  Na8 Na 0.24509 0.04875 0.06843 1.00000
  Na9 Na 0.82499 0.45336 0.48431 1.00000
  Na10 Na 0.70600 0.29763 0.82894 1.00000
  Na11 Na 0.99565 0.50310 0.76692 1.00000
  Na12 Na 0.63958 0.27114 0.26949 1.00000
  As1 As 0.55233 0.15897 0.57621 1.00000
  As2 As 0.34055 0.33567 0.19412 1.00000
  As3 As 0.66091 0.67065 0.30241 1.00000
  As4 As 0.67065 0.66091 0.69759 1.00000
  As5 As 0.33567 0.34055 0.80588 1.00000
  As6 As 0.15897 0.55233 0.42379 1.00000
  As7 As 0.45172 0.84359 0.91570 1.00000
  As8 As 0.17061 0.95017 0.40363 1.00000
  As9 As 0.83504 0.05272 0.09399 1.00000
  As10 As 0.95017 0.17061 0.59637 1.00000
  As11 As 0.84359 0.45172 0.08430 1.00000
  As12 As 0.05272 0.83504 0.90601 1.00000
  Rh1 Rh 0.75047 0.96723 0.78454 1.00000
  Rh2 Rh 0.03673 0.25185 0.28442 1.00000
  Rh3 Rh 0.53717 0.53717 0.00000 1.00000
  Rh4 Rh 0.75168 0.75168 0.00000 1.00000
  Rh5 Rh 0.25125 0.25125 0.50000 1.00000
  Rh6 Rh 0.46609 0.46609 0.50000 1.00000
  Rh7 Rh 0.25185 0.03673 0.71558 1.00000
  Rh8 Rh 0.96723 0.75047 0.21546 1.00000
  O1 O 0.89826 0.39438 0.94886 1.00000
  O2 O 0.38244 0.89528 0.76203 1.00000
  O3 O 0.29763 0.89787 0.32958 1.00000
  O4 O 0.09508 0.82977 0.07590 1.00000
  O5 O 0.09445 0.71446 0.81754 1.00000
  O6 O 0.17526 0.91052 0.57380 1.00000
  O7 O 0.01456 0.88149 0.35828 1.00000
  O8 O 0.12090 0.99068 0.85914 1.00000
  O9 O 0.99068 0.12090 0.14086 1.00000
  O10 O 0.88149 0.01456 0.64172 1.00000
  O11 O 0.91052 0.17526 0.42620 1.00000
  O12 O 0.71446 0.09445 0.18246 1.00000
  O13 O 0.82977 0.09508 0.92410 1.00000
  O14 O 0.89787 0.29763 0.67042 1.00000
  O15 O 0.89528 0.38244 0.23797 1.00000
  O16 O 0.59693 0.09221 0.44074 1.00000
  O17 O 0.61913 0.10438 0.72900 1.00000
  O18 O 0.09221 0.59693 0.55926 1.00000
  O19 O 0.67434 0.41548 0.08732 1.00000
  O20 O 0.89054 0.62723 0.07279 1.00000
  O21 O 0.41519 0.20629 0.14928 1.00000
  O22 O 0.59344 0.32804 0.57827 1.00000
  O23 O 0.37630 0.11404 0.57340 1.00000
  O24 O 0.80421 0.59886 0.64532 1.00000
  O25 O 0.82995 0.66699 0.34068 1.00000
  O26 O 0.60877 0.51683 0.37015 1.00000
  O27 O 0.17654 0.12620 0.36038 1.00000
  O28 O 0.38686 0.32805 0.37373 1.00000
  O29 O 0.32835 0.17196 0.84602 1.00000
  O30 O 0.61345 0.67825 0.12599 1.00000
  O31 O 0.82934 0.87576 0.13667 1.00000
  O32 O 0.39826 0.49017 0.13413 1.00000
  O33 O 0.49017 0.39826 0.86587 1.00000
  O34 O 0.87576 0.82934 0.86333 1.00000
  O35 O 0.67825 0.61345 0.87401 1.00000
  O36 O 0.17196 0.32835 0.15398 1.00000
  O37 O 0.32805 0.38686 0.62627 1.00000
  O38 O 0.12620 0.17654 0.63962 1.00000
  O39 O 0.51683 0.60877 0.62985 1.00000
  O40 O 0.66699 0.82995 0.65932 1.00000
  O41 O 0.10438 0.61913 0.27100 1.00000
  O42 O 0.11404 0.37630 0.42660 1.00000
  O43 O 0.32804 0.59344 0.42173 1.00000
  O44 O 0.20629 0.41519 0.85072 1.00000
  O45 O 0.62723 0.89054 0.92721 1.00000
  O46 O 0.41548 0.67434 0.91268 1.00000
  O47 O 0.39438 0.89826 0.05114 1.00000
  O48 O 0.59886 0.80421 0.35468 1.00000

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