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Ba(Y2Au)4

Alexandria ALEX

Alex-ID: agm097375765 · Space group: Pm (#6)

Basic Information

Formula
Ba(Y2Au)4
Alex-ID
agm097375765
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
399.36
ų
Cell a
3.7608
Å
Cell b
10.4450
Å
Cell c
10.5817
Å
α angle
73.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Y2Au)4
Ba
1.00 · 7.7%
Y
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
-0.4244
eV/atom
Corrected total energy
-72.2535
eV
Raw total energy
-72.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.6045
Total magnetisation
0.7644
μB

Additional Information

Prototype ID

AB4C8_869_spg8

Decomposition

Y2Au Ba

Computed at

2025-06-19 20:57:43

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: agm097375765).

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 agm097375765
data_agm097375765
_cell_length_a     3.76076
_cell_length_b     10.44499
_cell_length_c     10.58174
_cell_angle_alpha  73.90136
_cell_angle_beta   89.99629
_cell_angle_gamma  90.00124
_cell_volume       399.36279
_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 0.88533 0.08998 0.98761 1.00000
  Y1 Y 0.38466 0.17341 0.30825 1.00000
  Y2 Y 0.88462 0.42834 0.08018 1.00000
  Y3 Y 0.38452 0.81342 0.64062 1.00000
  Y4 Y 0.88451 0.17186 0.59837 1.00000
  Y5 Y 0.38460 0.82011 0.30552 1.00000
  Y6 Y 0.38450 0.46064 0.38543 1.00000
  Y7 Y 0.38455 0.43544 0.72961 1.00000
  Y8 Y 0.38461 0.73951 0.98222 1.00000
  Au1 Au 0.88454 0.65932 0.20289 1.00000
  Au2 Au 0.88448 0.62590 0.81734 1.00000
  Au3 Au 0.88452 0.61780 0.52436 1.00000
  Au4 Au 0.88457 0.96427 0.43761 1.00000
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