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Na2Er(ReO4)3

Alexandria ALEX

Alex-ID: agm004493499 · Space group: R-3m (#166)

Basic Information

Formula
Na2Er(ReO4)3
Alex-ID
agm004493499
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
298.69
ų
Cell a
7.6093
Å
Cell b
7.6093
Å
Cell c
7.6093
Å
α angle
58.20
°
β angle
58.20
°
γ angle
58.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Er(ReO4)3
Na
2.00 · 11.1%
Er
1.00 · 5.6%
Re
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-2.3195
eV/atom
Corrected total energy
-145.7950
eV
Raw total energy
-137.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0798
eV
DOS at Fermi level
5.9411
Total magnetisation
-0.6767
μB

Additional Information

Prototype ID

AB2C3D12_119_spg166

Decomposition

NaReO4 Er5(ReO6)2 Re ReO3

Computed at

2022-06-20 19:28:02.215327

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: agm004493499).

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 agm004493499
data_agm004493499
_cell_length_a     7.60930
_cell_length_b     7.60930
_cell_length_c     7.60930
_cell_angle_alpha  58.19959
_cell_angle_beta   58.19959
_cell_angle_gamma  58.19959
_cell_volume       298.69110
_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 0.70485 0.70485 0.70485 1.00000
  Na2 Na 0.29515 0.29515 0.29515 1.00000
  Er1 Er 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 0.30202 0.30202 0.93569 1.00000
  O2 O 0.92770 0.92770 0.35329 1.00000
  O3 O 0.35329 0.92770 0.92770 1.00000
  O4 O 0.93569 0.30202 0.30202 1.00000
  O5 O 0.92770 0.35329 0.92770 1.00000
  O6 O 0.30202 0.93569 0.30202 1.00000
  O7 O 0.69798 0.69798 0.06431 1.00000
  O8 O 0.07230 0.07230 0.64671 1.00000
  O9 O 0.64671 0.07230 0.07230 1.00000
  O10 O 0.06431 0.69798 0.69798 1.00000
  O11 O 0.07230 0.64671 0.07230 1.00000
  O12 O 0.69798 0.06431 0.69798 1.00000
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