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Yb3Zn11

Alexandria ALEX

Alex-ID: agm005244993 · Space group: Immm (#71)

Basic Information

Formula
Yb3Zn11
Alex-ID
agm005244993
Elements
2
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
255.63
ų
Cell a
8.2052
Å
Cell b
8.2052
Å
Cell c
8.2052
Å
α angle
148.95
°
β angle
114.22
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Zn11
Yb
3.00 · 21.4%
Zn
11.00 · 78.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-22.5946
eV
Raw total energy
-22.5946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
41.0829
Total magnetisation
-0.4616
μB

Additional Information

Prototype ID

A3B11_3_spg71

Decomposition

Yb3Zn11

Computed at

2023-05-07 00:16:26.299528

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: agm005244993).

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 agm005244993
data_agm005244993
_cell_length_a     8.20521
_cell_length_b     8.20521
_cell_length_c     8.20521
_cell_angle_alpha  148.94969
_cell_angle_beta   114.21786
_cell_angle_gamma  74.51881
_cell_volume       255.62876
_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 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.29406 0.29406 0.00000 1.00000
  Yb3 Yb 0.70594 0.70594 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.68274 0.50000 0.18274 1.00000
  Zn3 Zn 0.31726 0.50000 0.81726 1.00000
  Zn4 Zn 0.69515 0.33820 0.35695 1.00000
  Zn5 Zn 0.30485 0.66180 0.64305 1.00000
  Zn6 Zn 0.98124 0.33820 0.64305 1.00000
  Zn7 Zn 0.01876 0.66180 0.35695 1.00000
  Zn8 Zn 0.42221 0.13504 0.28717 1.00000
  Zn9 Zn 0.57779 0.86496 0.71283 1.00000
  Zn10 Zn 0.84787 0.13504 0.71283 1.00000
  Zn11 Zn 0.15213 0.86496 0.28717 1.00000
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