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Na2La(ReO4)3

Alexandria ALEX

Alex-ID: agm004493493 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2La(ReO4)3
Alex-ID
agm004493493
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
255.10
ų
Cell a
6.8203
Å
Cell b
6.8203
Å
Cell c
6.8203
Å
α angle
66.36
°
β angle
66.36
°
γ angle
66.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2La(ReO4)3
Na
2.00 · 11.1%
La
1.00 · 5.6%
Re
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-2.3145
eV/atom
Corrected total energy
-146.0689
eV
Raw total energy
-137.6414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
6.0571
Total magnetisation
0.6640
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

NaReO4 La2ReO5 ReO3

Computed at

2022-06-20 19:03:22.983617

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: agm004493493).

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 agm004493493
data_agm004493493
_cell_length_a     6.82035
_cell_length_b     6.82035
_cell_length_c     6.82035
_cell_angle_alpha  66.35737
_cell_angle_beta   66.35737
_cell_angle_gamma  66.35737
_cell_volume       255.09902
_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 0.63103 0.63103 0.63103 1.00000
  Na2 Na 0.36897 0.36897 0.36897 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26730 0.26730 0.90317 1.00000
  O2 O 0.86206 0.86206 0.43477 1.00000
  O3 O 0.43477 0.86206 0.86206 1.00000
  O4 O 0.90317 0.26730 0.26730 1.00000
  O5 O 0.86206 0.43477 0.86206 1.00000
  O6 O 0.26730 0.90317 0.26730 1.00000
  O7 O 0.73270 0.73270 0.09683 1.00000
  O8 O 0.13794 0.13794 0.56523 1.00000
  O9 O 0.56523 0.13794 0.13794 1.00000
  O10 O 0.09683 0.73270 0.73270 1.00000
  O11 O 0.13794 0.56523 0.13794 1.00000
  O12 O 0.73270 0.09683 0.73270 1.00000
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