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Yb11Bi10

Alexandria ALEX

Alex-ID: agm005247496 · Space group: I4/mmm (#139)

Basic Information

Formula
Yb11Bi10
Alex-ID
agm005247496
Elements
2
Sites
42
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
1,323.90
ų
Cell a
12.4005
Å
Cell b
12.4005
Å
Cell c
12.4005
Å
α angle
121.16
°
β angle
121.16
°
γ angle
88.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb11Bi10
Yb
22.00 · 52.4%
Bi
20.00 · 47.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.7856
eV/atom
Corrected total energy
-144.1859
eV
Raw total energy
-144.1859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
341.2759
Total magnetisation
4.2968
μB

Additional Information

Prototype ID

A10B11_0_spg139

Decomposition

YbBi2 Yb4Bi3

Computed at

2023-04-20 23:24:53.196952

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: agm005247496).

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 agm005247496
data_agm005247496
_cell_length_a     12.40051
_cell_length_b     12.40051
_cell_length_c     12.40051
_cell_angle_alpha  121.15743
_cell_angle_beta   121.15743
_cell_angle_gamma  88.00669
_cell_volume       1323.89563
_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 0.93848 0.60189 0.33659 1.00000
  Yb2 Yb 0.26531 0.60189 0.66341 1.00000
  Yb3 Yb 0.60189 0.26531 0.66341 1.00000
  Yb4 Yb 0.60189 0.93848 0.33659 1.00000
  Yb5 Yb 0.06152 0.39811 0.66341 1.00000
  Yb6 Yb 0.73469 0.39811 0.33659 1.00000
  Yb7 Yb 0.39811 0.73469 0.33659 1.00000
  Yb8 Yb 0.39811 0.06152 0.66341 1.00000
  Yb9 Yb 0.05780 0.80885 0.24896 1.00000
  Yb10 Yb 0.55989 0.80885 0.75104 1.00000
  Yb11 Yb 0.80885 0.55989 0.75104 1.00000
  Yb12 Yb 0.80885 0.05780 0.24896 1.00000
  Yb13 Yb 0.94220 0.19115 0.75104 1.00000
  Yb14 Yb 0.44011 0.19115 0.24896 1.00000
  Yb15 Yb 0.19115 0.44011 0.24896 1.00000
  Yb16 Yb 0.19115 0.94220 0.75104 1.00000
  Yb17 Yb 0.65566 0.65566 0.00000 1.00000
  Yb18 Yb 0.34434 0.34434 0.00000 1.00000
  Yb19 Yb 0.16591 0.16591 0.33182 1.00000
  Yb20 Yb 0.83409 0.83409 0.66818 1.00000
  Yb21 Yb 0.16591 0.83409 0.00000 1.00000
  Yb22 Yb 0.83409 0.16591 0.00000 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Bi3 Bi 0.87827 0.87827 0.00000 1.00000
  Bi4 Bi 0.12173 0.12173 0.00000 1.00000
  Bi5 Bi 0.00000 0.35056 0.35056 1.00000
  Bi6 Bi 0.00000 0.64944 0.64944 1.00000
  Bi7 Bi 0.35056 0.00000 0.35056 1.00000
  Bi8 Bi 0.64944 0.00000 0.64944 1.00000
  Bi9 Bi 0.87848 0.87848 0.41122 1.00000
  Bi10 Bi 0.46727 0.46727 0.58878 1.00000
  Bi11 Bi 0.87848 0.46727 0.00000 1.00000
  Bi12 Bi 0.46727 0.87848 0.00000 1.00000
  Bi13 Bi 0.12152 0.12152 0.58878 1.00000
  Bi14 Bi 0.53273 0.53273 0.41122 1.00000
  Bi15 Bi 0.12152 0.53273 0.00000 1.00000
  Bi16 Bi 0.53273 0.12152 0.00000 1.00000
  Bi17 Bi 0.36516 0.36516 0.73032 1.00000
  Bi18 Bi 0.63484 0.63484 0.26968 1.00000
  Bi19 Bi 0.36516 0.63484 0.00000 1.00000
  Bi20 Bi 0.63484 0.36516 0.00000 1.00000
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