Navigation

HEAS Data Platform · Materials Science Database

Na2AcRhO5

Alexandria ALEX

Alex-ID: agm005177895 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Na2AcRhO5
Alex-ID
agm005177895
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.94
ų
Cell a
3.8122
Å
Cell b
5.6721
Å
Cell c
6.7130
Å
α angle
114.99
°
β angle
106.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AcRhO5
Na
2.00 · 22.2%
Ac
1.00 · 11.1%
Rh
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-2.0719
eV/atom
Corrected total energy
-57.5358
eV
Raw total energy
-54.0243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.6573
Total magnetisation
1.8862
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Na3RhO4 NaAc2RhO6

Computed at

2023-01-17 13:44:41.627391

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: agm005177895).

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 agm005177895
data_agm005177895
_cell_length_a     3.81225
_cell_length_b     5.67208
_cell_length_c     6.71300
_cell_angle_alpha  114.99060
_cell_angle_beta   106.49581
_cell_angle_gamma  90.00000
_cell_volume       124.94471
_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 0.21507 0.21507 0.43015 1.00000
  Na2 Na 0.78493 0.78493 0.56985 1.00000
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.61813 0.85988 0.23626 1.00000
  O2 O 0.38187 0.14012 0.76374 1.00000
  O3 O 0.38187 0.62362 0.76374 1.00000
  O4 O 0.61813 0.37638 0.23626 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
Get direct link