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NaMg2Au3

Alexandria ALEX

Alex-ID: agm012685032 · Space group: Fmmm (#69)

Basic Information

Formula
NaMg2Au3
Alex-ID
agm012685032
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
244.63
ų
Cell a
12.6711
Å
Cell b
12.6266
Å
Cell c
4.4729
Å
α angle
80.38
°
β angle
79.26
°
γ angle
20.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2Au3
Na
2.00 · 16.7%
Mg
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-32.9317
eV
Raw total energy
-32.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.2502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5695_spg69

Decomposition

MgAu NaAu

Computed at

2024-06-24 11:29:29.681830

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: agm012685032).

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 agm012685032
data_agm012685032
_cell_length_a     12.67106
_cell_length_b     12.62660
_cell_length_c     4.47285
_cell_angle_alpha  80.37720
_cell_angle_beta   79.25591
_cell_angle_gamma  20.36689
_cell_volume       244.63162
_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
  Na1 Na 0.65606 0.65606 0.34394 1.00000
  Na2 Na 0.34394 0.34394 0.65606 1.00000
  Mg1 Mg 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.73226 0.26774 0.26774 1.00000
  Mg3 Mg 0.75000 0.75000 0.75000 1.00000
  Mg4 Mg 0.26774 0.73226 0.73226 1.00000
  Au1 Au 0.29078 0.84820 0.15180 1.00000
  Au2 Au 0.15180 0.70922 0.29078 1.00000
  Au3 Au 0.70922 0.15180 0.84820 1.00000
  Au4 Au 0.84820 0.29078 0.70922 1.00000
  Au5 Au 0.18134 0.18134 0.81866 1.00000
  Au6 Au 0.81866 0.81866 0.18134 1.00000
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