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NiSnAu14

Alexandria ALEX

Alex-ID: agm005809977 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
NiSnAu14
Alex-ID
agm005809977
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
288.79
ų
Cell a
5.9266
Å
Cell b
5.9266
Å
Cell c
9.6540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSnAu14
Ni
1.00 · 6.3%
Sn
1.00 · 6.3%
Au
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-55.4176
eV
Raw total energy
-55.4176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.6941
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Ni3Sn2 SnAu Au

Computed at

2023-07-19 01:35:40.745818

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: agm005809977).

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 agm005809977
data_agm005809977
_cell_length_a     5.92661
_cell_length_b     5.92662
_cell_length_c     9.65397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.60748
_cell_volume       288.79206
_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
  Ni1 Ni 0.53991 0.46012 0.50000 1.00000
  Sn1 Sn 0.04011 0.95988 0.50000 1.00000
  Au1 Au 0.21006 0.78994 0.00000 1.00000
  Au2 Au 0.70786 0.29213 0.00000 1.00000
  Au3 Au 0.03976 0.45570 0.50000 1.00000
  Au4 Au 0.21173 0.29075 0.00000 1.00000
  Au5 Au 0.54429 0.96026 0.50000 1.00000
  Au6 Au 0.70925 0.78827 0.00000 1.00000
  Au7 Au 0.37698 0.12939 0.74458 1.00000
  Au8 Au 0.37698 0.12939 0.25542 1.00000
  Au9 Au 0.87061 0.62301 0.74458 1.00000
  Au10 Au 0.87061 0.62301 0.25542 1.00000
  Au11 Au 0.37777 0.62223 0.74401 1.00000
  Au12 Au 0.37777 0.62223 0.25599 1.00000
  Au13 Au 0.87315 0.12685 0.75537 1.00000
  Au14 Au 0.87315 0.12685 0.24463 1.00000
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