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Na2Sc2Re

Alexandria ALEX

Alex-ID: agm002934844 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Sc2Re
Alex-ID
agm002934844
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.28
ų
Cell a
5.1934
Å
Cell b
5.1934
Å
Cell c
5.2789
Å
α angle
60.53
°
β angle
60.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sc2Re
Sc
2.00 · 40.0%
Re
1.00 · 20.0%
Na
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1560
eV/atom
Formation energy
1.0518
eV/atom
Corrected total energy
-22.4904
eV
Raw total energy
-22.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Na ScRe2 Sc

Computed at

2016-12-09 19:26:46

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: agm002934844).

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 agm002934844
data_agm002934844
_cell_length_a     5.19338
_cell_length_b     5.19338
_cell_length_c     5.27886
_cell_angle_alpha  60.53419
_cell_angle_beta   60.53419
_cell_angle_gamma  90.00000
_cell_volume       102.28000
_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
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.36430 0.36430 0.27141 1.00000
  Na2 Na 0.63570 0.63570 0.72859 1.00000
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