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NaBeZnAu6

Alexandria ALEX

Alex-ID: agm005073746 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaBeZnAu6
Alex-ID
agm005073746
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
334.12
ų
Cell a
6.7361
Å
Cell b
8.8589
Å
Cell c
7.8939
Å
α angle
124.13
°
β angle
115.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBeZnAu6
Na
2.00 · 11.1%
Be
2.00 · 11.1%
Zn
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-53.7572
eV
Raw total energy
-53.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.5464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

Be(ZnAu3)2 BeAu3 Be3Au5 NaAu2

Computed at

2022-08-06 08:41:28.313773

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: agm005073746).

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 agm005073746
data_agm005073746
_cell_length_a     6.73609
_cell_length_b     8.85886
_cell_length_c     7.89389
_cell_angle_alpha  124.13334
_cell_angle_beta   115.25607
_cell_angle_gamma  90.00000
_cell_volume       334.12142
_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 0.70941 0.45941 0.41881 1.00000
  Na2 Na 0.29059 0.54059 0.58119 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.56701 0.81701 0.13403 1.00000
  Au2 Au 0.02418 0.27418 0.04836 1.00000
  Au3 Au 0.91114 0.12430 0.25112 1.00000
  Au4 Au 0.33998 0.62682 0.25112 1.00000
  Au5 Au 0.33998 0.12430 0.25112 1.00000
  Au6 Au 0.91114 0.62682 0.25112 1.00000
  Au7 Au 0.43299 0.18299 0.86597 1.00000
  Au8 Au 0.97582 0.72582 0.95164 1.00000
  Au9 Au 0.08886 0.87570 0.74888 1.00000
  Au10 Au 0.66002 0.37318 0.74888 1.00000
  Au11 Au 0.66002 0.87570 0.74888 1.00000
  Au12 Au 0.08886 0.37318 0.74888 1.00000
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