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NaAc2(FeO3)2

Alexandria ALEX

Alex-ID: agm004572090 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaAc2(FeO3)2
Alex-ID
agm004572090
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.68
ų
Cell a
6.0521
Å
Cell b
6.0521
Å
Cell c
6.8714
Å
α angle
63.87
°
β angle
63.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2(FeO3)2
Na
1.00 · 9.1%
Ac
2.00 · 18.2%
Fe
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3205
eV/atom
Formation energy
-2.4035
eV/atom
Corrected total energy
-82.6489
eV
Raw total energy
-72.9692
eV

Electronic Structure

Indirect band gap
1.3496
eV
Direct band gap
1.3724
eV
DOS at Fermi level
-0.0005
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ac3FeO6 NaFeO2 Fe

Computed at

2022-06-24 18:03:15.195643

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: agm004572090).

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 agm004572090
data_agm004572090
_cell_length_a     6.05211
_cell_length_b     6.05211
_cell_length_c     6.87137
_cell_angle_alpha  63.87151
_cell_angle_beta   63.87151
_cell_angle_gamma  60.00000
_cell_volume       187.67995
_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
  Ac1 Ac 0.80162 0.80162 0.59515 1.00000
  Ac2 Ac 0.19838 0.19838 0.40485 1.00000
  Fe1 Fe 0.42987 0.42987 0.71040 1.00000
  Fe2 Fe 0.57013 0.57013 0.28960 1.00000
  O1 O 0.74455 0.74455 0.29543 1.00000
  O2 O 0.21546 0.74455 0.29543 1.00000
  O3 O 0.74455 0.21546 0.29543 1.00000
  O4 O 0.25545 0.78454 0.70457 1.00000
  O5 O 0.78454 0.25545 0.70457 1.00000
  O6 O 0.25545 0.25545 0.70457 1.00000
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