Navigation

HEAS Data Platform · Materials Science Database

NbAuSe3

Alexandria ALEX

Alex-ID: agm005776802 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NbAuSe3
Alex-ID
agm005776802
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
492.20
ų
Cell a
3.7169
Å
Cell b
12.7738
Å
Cell c
10.3669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAuSe3
Nb
4.00 · 20.0%
Au
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.4776
eV/atom
Corrected total energy
-104.8282
eV
Raw total energy
-104.8282
eV

Electronic Structure

Indirect band gap
0.0079
eV
Direct band gap
0.0225
eV
DOS at Fermi level
2.9888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_541_spg62

Decomposition

Nb8AuSe20 AuSe Au

Computed at

2023-07-05 19:07:25.921083

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: agm005776802).

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 agm005776802
data_agm005776802
_cell_length_a     3.71687
_cell_length_b     12.77380
_cell_length_c     10.36686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.20282
_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 0.75000 0.37401 0.61563 1.00000
  Nb2 Nb 0.25000 0.87401 0.88437 1.00000
  Nb3 Nb 0.25000 0.62599 0.38437 1.00000
  Nb4 Nb 0.75000 0.12599 0.11563 1.00000
  Au1 Au 0.25000 0.22421 0.73898 1.00000
  Au2 Au 0.75000 0.72421 0.76102 1.00000
  Au3 Au 0.75000 0.77579 0.26102 1.00000
  Au4 Au 0.25000 0.27579 0.23898 1.00000
  Se1 Se 0.25000 0.40722 0.42880 1.00000
  Se2 Se 0.75000 0.90722 0.07120 1.00000
  Se3 Se 0.75000 0.59278 0.57120 1.00000
  Se4 Se 0.25000 0.09278 0.92880 1.00000
  Se5 Se 0.75000 0.18444 0.56826 1.00000
  Se6 Se 0.25000 0.68444 0.93174 1.00000
  Se7 Se 0.25000 0.81556 0.43174 1.00000
  Se8 Se 0.75000 0.31556 0.06826 1.00000
  Se9 Se 0.25000 0.42224 0.78288 1.00000
  Se10 Se 0.75000 0.92224 0.71712 1.00000
  Se11 Se 0.75000 0.57776 0.21712 1.00000
  Se12 Se 0.25000 0.07776 0.28288 1.00000
Get direct link