Na4FeRh2O7

Alexandria ALEX

Alex-ID: agm020085462 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4FeRh2O7

Alex-ID

agm020085462

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

316.16

Å³

Cell a

5.3850

Cell b

5.6433

Cell c

10.9705

α angle

101.37

β angle

99.52

γ angle

98.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4FeRh2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0072

eV/atom

Formation energy

-1.6406

eV/atom

Corrected total energy

-172.2346

Raw total energy

-156.9366

Electronic Structure

Indirect band gap

0.0910

Direct band gap

0.1198

DOS at Fermi level

7.4731

Total magnetisation

12.1750

μB

Additional Information

Prototype ID

AB2C4D7_88_spg1

Decomposition

Na4Fe3RhO8 Na5Fe3(RhO5)2 Na5Rh3O8

Computed at

2025-01-21 16:01:30

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: agm020085462).

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 agm020085462
data_agm020085462
_cell_length_a     5.38498
_cell_length_b     5.64334
_cell_length_c     10.97049
_cell_angle_alpha  101.36616
_cell_angle_beta   99.51607
_cell_angle_gamma  98.97286
_cell_volume       316.16068
_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 0.29003 0.57575 0.07197 1.00000
  Na2 Na 0.43170 0.84775 0.35462 1.00000
  Na3 Na 0.85237 0.70894 0.21103 1.00000
  Na4 Na 0.00986 0.99891 0.49753 1.00000
  Na5 Na 0.56149 0.13523 0.64195 1.00000
  Na6 Na 0.13907 0.30274 0.78588 1.00000
  Na7 Na 0.71428 0.42487 0.93240 1.00000
  Na8 Na 0.28575 0.57130 0.57148 1.00000
  Fe1 Fe 0.00223 0.00433 0.00313 1.00000
  Fe2 Fe 0.14410 0.28563 0.28865 1.00000
  Rh1 Rh 0.42911 0.86146 0.85847 1.00000
  Rh2 Rh 0.57093 0.14150 0.14181 1.00000
  Rh3 Rh 0.71418 0.42583 0.42838 1.00000
  Rh4 Rh 0.85678 0.71606 0.71427 1.00000
  O1 O 0.07513 0.69005 0.88862 1.00000
  O2 O 0.21415 0.96563 0.16849 1.00000
  O3 O 0.65142 0.82816 0.02834 1.00000
  O4 O 0.78778 0.11070 0.31224 1.00000
  O5 O 0.36570 0.22881 0.44414 1.00000
  O6 O 0.89577 0.39377 0.60096 1.00000
  O7 O 0.52926 0.55824 0.76103 1.00000
  O8 O 0.49565 0.45342 0.25557 1.00000
  O9 O 0.67528 0.74624 0.54072 1.00000
  O10 O 0.04778 0.59130 0.38317 1.00000
  O11 O 0.20137 0.91137 0.70199 1.00000
  O12 O 0.78358 0.03330 0.83023 1.00000
  O13 O 0.34786 0.17537 0.97160 1.00000
  O14 O 0.92739 0.31333 0.11132 1.00000

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