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BaMg2(ZnAu)2

Alexandria ALEX

Alex-ID: agm004552002 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaMg2(ZnAu)2
Alex-ID
agm004552002
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.94
ų
Cell a
4.6052
Å
Cell b
4.6052
Å
Cell c
9.3657
Å
α angle
75.77
°
β angle
75.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg2(ZnAu)2
Ba
1.00 · 14.3%
Mg
2.00 · 28.6%
Zn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.4623
eV/atom
Corrected total energy
-17.4593
eV
Raw total energy
-17.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

Ba(MgAu)2 Mg2Au BaMg(ZnAu)2 Ba4Zn51

Computed at

2022-06-22 07:18:52.875950

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: agm004552002).

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 agm004552002
data_agm004552002
_cell_length_a     4.60523
_cell_length_b     4.60523
_cell_length_c     9.36571
_cell_angle_alpha  75.76757
_cell_angle_beta   75.76757
_cell_angle_gamma  60.00000
_cell_volume       164.94086
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.13469 0.13469 0.59594 1.00000
  Mg2 Mg 0.86531 0.86531 0.40406 1.00000
  Zn1 Zn 0.57467 0.57467 0.27600 1.00000
  Zn2 Zn 0.42533 0.42533 0.72400 1.00000
  Au1 Au 0.76170 0.76170 0.71489 1.00000
  Au2 Au 0.23830 0.23830 0.28511 1.00000
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