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Na(Sb2Au)2

Alexandria ALEX

Alex-ID: agm096285537 · Space group: P2/m (#10)

Basic Information

Formula
Na(Sb2Au)2
Alex-ID
agm096285537
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
190.65
ų
Cell a
4.1611
Å
Cell b
5.7751
Å
Cell c
8.1191
Å
α angle
102.26
°
β angle
89.95
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sb2Au)2
Na
1.00 · 14.3%
Sb
4.00 · 57.1%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.1012
eV/atom
Corrected total energy
-25.0714
eV
Raw total energy
-25.0714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_383_spg6

Decomposition

Sb2Au NaSbAu Sb

Computed at

2025-04-11 09:24:46

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: agm096285537).

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 agm096285537
data_agm096285537
_cell_length_a     4.16107
_cell_length_b     5.77513
_cell_length_c     8.11908
_cell_angle_alpha  102.26462
_cell_angle_beta   89.95113
_cell_angle_gamma  89.96322
_cell_volume       190.65420
_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 0.50000 0.00000 1.00000
  Sb1 Sb 0.50044 0.81318 0.78857 1.00000
  Sb2 Sb 0.00110 0.66687 0.39073 1.00000
  Sb3 Sb 0.99890 0.33313 0.60927 1.00000
  Sb4 Sb 0.49956 0.18682 0.21143 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
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