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NbAuSe3

Alexandria ALEX

Alex-ID: agm003719331 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
NbAuSe3
Alex-ID
agm003719331
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
286.58
ų
Cell a
6.8501
Å
Cell b
5.4143
Å
Cell c
9.1814
Å
α angle
122.69
°
β angle
89.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAuSe3
Nb
2.00 · 20.0%
Au
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2809
eV/atom
Formation energy
-0.2753
eV/atom
Corrected total energy
-50.3910
eV
Raw total energy
-50.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1379
eV
DOS at Fermi level
2.7317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7206_spg6

Decomposition

Nb8AuSe20 AuSe Au

Computed at

2022-04-17 21:57:38.933854

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: agm003719331).

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 agm003719331
data_agm003719331
_cell_length_a     6.85014
_cell_length_b     5.41429
_cell_length_c     9.18144
_cell_angle_alpha  122.69199
_cell_angle_beta   89.93079
_cell_angle_gamma  90.00969
_cell_volume       286.58281
_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 0.04165 0.94837 0.96023 1.00000
  Nb2 Nb 0.45829 0.94847 0.96027 1.00000
  Au1 Au 0.75000 0.66765 0.46729 1.00000
  Au2 Au 0.25036 0.41298 0.73705 1.00000
  Se1 Se 0.75013 0.55722 0.84523 1.00000
  Se2 Se 0.25037 0.91992 0.71788 1.00000
  Se3 Se 0.24962 0.40151 0.18563 1.00000
  Se4 Se 0.74971 0.24725 0.17263 1.00000
  Se5 Se 0.24962 0.87245 0.17568 1.00000
  Se6 Se 0.75025 0.02418 0.77815 1.00000
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