Navigation

HEAS Data Platform · Materials Science Database

Yb4Bi2O

Alexandria ALEX

Alex-ID: agm002176992 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Yb4Bi2O
Alex-ID
agm002176992
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.80
ų
Cell a
4.7299
Å
Cell b
4.7299
Å
Cell c
8.8707
Å
α angle
105.46
°
β angle
105.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4Bi2O
Yb
4.00 · 57.1%
Bi
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6909
eV/atom
Corrected total energy
-30.6604
eV
Raw total energy
-29.9581
eV

Electronic Structure

Indirect band gap
0.5268
eV
Direct band gap
0.8509
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_18_spg139

Decomposition

Yb4Bi2O

Computed at

2018-05-31 09:52:28

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: agm002176992).

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 agm002176992
data_agm002176992
_cell_length_a     4.72986
_cell_length_b     4.72986
_cell_length_c     8.87072
_cell_angle_alpha  105.46467
_cell_angle_beta   105.46467
_cell_angle_gamma  90.00011
_cell_volume       183.80141
_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 0.34065 0.34065 0.68139 1.00000
  Yb2 Yb 1.00000 0.50000 0.00000 1.00000
  Yb3 Yb 0.65935 0.65935 0.31861 1.00000
  Yb4 Yb 0.50000 1.00000 0.00000 1.00000
  Bi1 Bi 0.14149 0.14149 0.28289 1.00000
  Bi2 Bi 0.85851 0.85851 0.71711 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
Get direct link