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NaRe

Alexandria ALEX

Alex-ID: agm004461663 · Space group: P6_3/m (#176)

Basic Information

Formula
NaRe
Alex-ID
agm004461663
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
224.31
ų
Cell a
10.0977
Å
Cell b
10.0977
Å
Cell c
2.5402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRe
Na
6.00 · 50.0%
Re
6.00 · 50.0%

Energy & Stability

Energy above hull
0.9282
eV/atom
Formation energy
0.9282
eV/atom
Corrected total energy
-71.4650
eV
Raw total energy
-71.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2182_spg176

Decomposition

Re Na

Computed at

2022-05-30 09:37:34.755375

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: agm004461663).

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 agm004461663
data_agm004461663
_cell_length_a     10.09770
_cell_length_b     10.09770
_cell_length_c     2.54021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.30822
_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 0.77018 0.06244 0.25000 1.00000
  Na2 Na 0.70774 0.77018 0.75000 1.00000
  Na3 Na 0.93756 0.70774 0.25000 1.00000
  Na4 Na 0.22982 0.93756 0.75000 1.00000
  Na5 Na 0.29226 0.22982 0.25000 1.00000
  Na6 Na 0.06244 0.29226 0.75000 1.00000
  Re1 Re 0.83817 0.39043 0.25000 1.00000
  Re2 Re 0.44774 0.83817 0.75000 1.00000
  Re3 Re 0.60957 0.44774 0.25000 1.00000
  Re4 Re 0.16183 0.60957 0.75000 1.00000
  Re5 Re 0.55226 0.16183 0.25000 1.00000
  Re6 Re 0.39043 0.55226 0.75000 1.00000
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