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Na(Re2As)2

Alexandria ALEX

Alex-ID: agm036164635 · Space group: Cmmm (#65)

Basic Information

Formula
Na(Re2As)2
Alex-ID
agm036164635
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.61
ų
Cell a
4.1486
Å
Cell b
4.0886
Å
Cell c
7.6903
Å
α angle
90.00
°
β angle
105.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Re2As)2
Na
1.00 · 14.3%
Re
4.00 · 57.1%
As
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.0548
eV/atom
Corrected total energy
-60.7942
eV
Raw total energy
-60.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Re3As7 Re NaAs

Computed at

2025-02-02 10:18:14

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: agm036164635).

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 agm036164635
data_agm036164635
_cell_length_a     4.14857
_cell_length_b     4.08862
_cell_length_c     7.69028
_cell_angle_alpha  90.00000
_cell_angle_beta   105.63883
_cell_angle_gamma  90.00000
_cell_volume       125.61324
_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 0.50000 1.00000
  Re1 Re 0.19249 0.50000 0.88469 1.00000
  Re2 Re 0.30018 0.00000 0.10052 1.00000
  Re3 Re 0.80751 0.50000 0.11531 1.00000
  Re4 Re 0.69982 0.00000 0.89948 1.00000
  As1 As 0.41184 0.50000 0.32390 1.00000
  As2 As 0.58816 0.50000 0.67610 1.00000
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