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Na2Be2AlAu5

Alexandria ALEX

Alex-ID: agm005142203 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2Be2AlAu5
Alex-ID
agm005142203
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.51
ų
Cell a
2.9485
Å
Cell b
10.7148
Å
Cell c
10.7148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Be2AlAu5
Na
4.00 · 20.0%
Be
4.00 · 20.0%
Al
2.00 · 10.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-67.0176
eV
Raw total energy
-67.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Na2Be2AlAu5

Computed at

2022-07-14 15:27:58.790770

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: agm005142203).

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 agm005142203
data_agm005142203
_cell_length_a     2.94851
_cell_length_b     10.71479
_cell_length_c     10.71479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.50923
_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 0.00000 0.67623 0.17623 1.00000
  Na2 Na 0.00000 0.32377 0.82377 1.00000
  Na3 Na 0.00000 0.17623 0.32377 1.00000
  Na4 Na 0.00000 0.82377 0.67623 1.00000
  Be1 Be 0.00000 0.12584 0.62584 1.00000
  Be2 Be 0.00000 0.87416 0.37416 1.00000
  Be3 Be 0.00000 0.62584 0.87416 1.00000
  Be4 Be 0.00000 0.37416 0.12584 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.20412 0.06536 1.00000
  Au2 Au 0.50000 0.79588 0.93464 1.00000
  Au3 Au 0.50000 0.06536 0.79588 1.00000
  Au4 Au 0.50000 0.70412 0.43464 1.00000
  Au5 Au 0.50000 0.93464 0.20412 1.00000
  Au6 Au 0.50000 0.29588 0.56536 1.00000
  Au7 Au 0.50000 0.56536 0.70412 1.00000
  Au8 Au 0.50000 0.43464 0.29588 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
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