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Yb2BiAu9

Alexandria ALEX

Alex-ID: agm101698581 · Space group: Cmmm (#65)

Basic Information

Formula
Yb2BiAu9
Alex-ID
agm101698581
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.29
ų
Cell a
3.7041
Å
Cell b
9.3559
Å
Cell c
8.7129
Å
α angle
117.72
°
β angle
90.01
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2BiAu9
Yb
2.00 · 16.7%
Bi
1.00 · 8.3%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-40.5035
eV
Raw total energy
-40.5035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
34.4078
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Bi2Au YbAu4 YbAu5

Computed at

2025-05-24 03:34:41

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: agm101698581).

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 agm101698581
data_agm101698581
_cell_length_a     3.70411
_cell_length_b     9.35588
_cell_length_c     8.71289
_cell_angle_alpha  117.72195
_cell_angle_beta   90.00577
_cell_angle_gamma  90.02895
_cell_volume       267.28842
_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
  Yb1 Yb 0.08368 0.62199 0.31089 1.00000
  Yb2 Yb 0.08278 0.37795 0.68896 1.00000
  Bi1 Bi 0.08477 0.99999 0.00112 1.00000
  Au1 Au 0.58347 0.83287 0.21258 1.00000
  Au2 Au 0.58333 0.50004 0.99990 1.00000
  Au3 Au 0.58330 0.49995 0.49989 1.00000
  Au4 Au 0.58530 0.29840 0.14906 1.00000
  Au5 Au 0.58204 0.16713 0.78731 1.00000
  Au6 Au 0.58181 0.16717 0.37979 1.00000
  Au7 Au 0.58318 0.70165 0.85058 1.00000
  Au8 Au 0.08280 0.00006 0.49997 1.00000
  Au9 Au 0.58351 0.83280 0.61996 1.00000
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