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HEAS Data Platform · Materials Science Database

Mg6NiAu5

Alexandria ALEX

Alex-ID: agm006133201 · Space group: Cmmm (#65)

Basic Information

Formula
Mg6NiAu5
Alex-ID
agm006133201
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.62
ų
Cell a
4.5599
Å
Cell b
6.7226
Å
Cell c
7.2296
Å
α angle
90.00
°
β angle
71.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6NiAu5
Ni
1.00 · 8.3%
Mg
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.5229
eV/atom
Corrected total energy
-38.0128
eV
Raw total energy
-38.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Mg2Au MgNi2 MgAu

Computed at

2023-09-17 16:02:51.294777

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: agm006133201).

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 agm006133201
data_agm006133201
_cell_length_a     4.55995
_cell_length_b     6.72258
_cell_length_c     7.22961
_cell_angle_alpha  90.00008
_cell_angle_beta   71.05913
_cell_angle_gamma  90.00001
_cell_volume       209.62111
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.83639 0.75750 0.32614 1.00000
  Mg2 Mg 0.83639 0.24250 0.32614 1.00000
  Mg3 Mg 0.50000 0.24578 0.00000 1.00000
  Mg4 Mg 0.50000 0.75422 1.00000 1.00000
  Mg5 Mg 0.16361 0.75750 0.67386 1.00000
  Mg6 Mg 0.16361 0.24250 0.67386 1.00000
  Au1 Au 0.67110 0.50000 0.65844 1.00000
  Au2 Au 0.33845 1.00000 0.32247 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.66155 0.00000 0.67753 1.00000
  Au5 Au 0.32890 0.50000 0.34156 1.00000
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