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Sc3AuN

Alexandria ALEX

Alex-ID: agm003108596 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc3AuN
Alex-ID
agm003108596
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.47
ų
Cell a
6.1420
Å
Cell b
5.4773
Å
Cell c
5.4767
Å
α angle
105.89
°
β angle
83.95
°
γ angle
83.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AuN
Sc
6.00 · 60.0%
Au
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-1.0968
eV/atom
Corrected total energy
-71.4168
eV
Raw total energy
-71.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
11.1115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1006_spg10

Decomposition

Sc3AuN

Computed at

2016-05-25 20:37:51

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: agm003108596).

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 agm003108596
data_agm003108596
_cell_length_a     6.14202
_cell_length_b     5.47728
_cell_length_c     5.47668
_cell_angle_alpha  105.88937
_cell_angle_beta   83.94647
_cell_angle_gamma  83.93718
_cell_volume       174.46571
_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
  Sc1 Sc 0.54921 0.96019 0.29056 1.00000
  Sc2 Sc 0.80421 0.91065 0.75169 1.00000
  Sc3 Sc 0.54921 0.44959 0.80117 1.00000
  Sc4 Sc 0.05506 0.88030 0.21081 1.00000
  Sc5 Sc 0.80009 0.41922 0.26028 1.00000
  Sc6 Sc 0.05505 0.36968 0.72142 1.00000
  Au1 Au 0.29569 0.42458 0.26566 1.00000
  Au2 Au 0.30863 0.90543 0.74644 1.00000
  N1 N 0.80214 0.66494 0.00599 1.00000
  N2 N 0.80214 0.16494 0.50599 1.00000
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