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Na2Ga5Au3

Alexandria ALEX

Alex-ID: agm005609073 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2Ga5Au3
Alex-ID
agm005609073
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
394.93
ų
Cell a
4.4798
Å
Cell b
7.0065
Å
Cell c
12.7800
Å
α angle
90.00
°
β angle
100.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga5Au3
Na
4.00 · 20.0%
Ga
10.00 · 50.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2812
eV/atom
Corrected total energy
-60.8585
eV
Raw total energy
-60.8585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
8.0619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

Na3Ga6Au5 NaGa2Au Ga2Au

Computed at

2023-06-24 21:34:52.659409

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: agm005609073).

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 agm005609073
data_agm005609073
_cell_length_a     4.47983
_cell_length_b     7.00654
_cell_length_c     12.78002
_cell_angle_alpha  90.00000
_cell_angle_beta   100.09419
_cell_angle_gamma  90.00000
_cell_volume       394.93106
_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 0.48384 0.75986 0.96769 1.00000
  Na2 Na 0.17654 0.71582 0.35308 1.00000
  Na3 Na 0.82346 0.21582 0.64692 1.00000
  Na4 Na 0.51616 0.25986 0.03231 1.00000
  Ga1 Ga 0.39428 0.41625 0.78857 1.00000
  Ga2 Ga 0.29339 0.50579 0.58678 1.00000
  Ga3 Ga 0.70661 0.00579 0.41322 1.00000
  Ga4 Ga 0.12115 0.27074 0.24230 1.00000
  Ga5 Ga 0.29393 0.90833 0.58786 1.00000
  Ga6 Ga 0.94998 0.08874 0.89996 1.00000
  Ga7 Ga 0.70607 0.40833 0.41214 1.00000
  Ga8 Ga 0.87885 0.77074 0.75770 1.00000
  Ga9 Ga 0.05002 0.58874 0.10004 1.00000
  Ga10 Ga 0.60572 0.91625 0.21143 1.00000
  Au1 Au 0.77457 0.70062 0.54914 1.00000
  Au2 Au 0.60653 0.52356 0.21306 1.00000
  Au3 Au 0.05183 0.97509 0.10366 1.00000
  Au4 Au 0.22543 0.20062 0.45086 1.00000
  Au5 Au 0.94817 0.47509 0.89634 1.00000
  Au6 Au 0.39347 0.02356 0.78694 1.00000
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