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Nb3SbAu2

Alexandria ALEX

Alex-ID: agm012473379 · Space group: Cmmm (#65)

Basic Information

Formula
Nb3SbAu2
Alex-ID
agm012473379
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.93
ų
Cell a
6.3874
Å
Cell b
6.3874
Å
Cell c
4.3533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3SbAu2
Nb
3.00 · 50.0%
Sb
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.0860
eV/atom
Corrected total energy
-41.4021
eV
Raw total energy
-41.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
4.4490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Nb3Sb Nb5Sb4 NbAu2

Computed at

2024-05-30 05:29:36.053652

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: agm012473379).

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 agm012473379
data_agm012473379
_cell_length_a     6.38735
_cell_length_b     6.38735
_cell_length_c     4.35335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.34870
_cell_volume       110.93090
_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
  Nb1 Nb 0.16772 0.83228 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.83228 0.16772 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66991 0.33009 0.50000 1.00000
  Au2 Au 0.33009 0.66991 0.50000 1.00000
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