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Ba2ZnAuN

Alexandria ALEX

Alex-ID: agm005002425 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2ZnAuN
Alex-ID
agm005002425
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.67
ų
Cell a
4.4300
Å
Cell b
7.2160
Å
Cell c
9.2028
Å
α angle
109.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnAuN
Ba
4.00 · 40.0%
Zn
2.00 · 20.0%
Au
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.5445
eV/atom
Corrected total energy
-38.1518
eV
Raw total energy
-38.1518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.2551
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ba2ZnN2 BaZnAu BaAu

Computed at

2022-07-04 20:10:16.151572

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: agm005002425).

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 agm005002425
data_agm005002425
_cell_length_a     4.42998
_cell_length_b     7.21596
_cell_length_c     9.20283
_cell_angle_alpha  109.28629
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.67376
_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 0.75000 0.81966 0.62222 1.00000
  Ba2 Ba 0.75000 0.79099 0.03507 1.00000
  Ba3 Ba 0.25000 0.18034 0.37778 1.00000
  Ba4 Ba 0.25000 0.20901 0.96493 1.00000
  Zn1 Zn 0.25000 0.54125 0.74184 1.00000
  Zn2 Zn 0.75000 0.45875 0.25816 1.00000
  Au1 Au 0.25000 0.66141 0.30486 1.00000
  Au2 Au 0.75000 0.33859 0.69514 1.00000
  N1 N 0.25000 0.82604 0.82913 1.00000
  N2 N 0.75000 0.17396 0.17087 1.00000
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