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Yb5Mg

Alexandria ALEX

Alex-ID: agm005446911 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Yb5Mg
Alex-ID
agm005446911
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
200.86
ų
Cell a
6.9288
Å
Cell b
6.9288
Å
Cell c
6.9288
Å
α angle
53.75
°
β angle
53.75
°
γ angle
53.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb5Mg
Yb
5.00 · 83.3%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.1119
eV/atom
Corrected total energy
-9.8959
eV
Raw total energy
-9.8959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
67.0814
Total magnetisation
-0.7389
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

Yb5Mg

Computed at

2023-03-21 14:05:16.221985

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: agm005446911).

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 agm005446911
data_agm005446911
_cell_length_a     6.92875
_cell_length_b     6.92875
_cell_length_c     6.92875
_cell_angle_alpha  53.75414
_cell_angle_beta   53.75414
_cell_angle_gamma  53.75414
_cell_volume       200.86271
_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 0.50000 0.83987 0.16013 1.00000
  Yb2 Yb 0.83987 0.16013 0.50000 1.00000
  Yb3 Yb 0.16013 0.50000 0.83987 1.00000
  Yb4 Yb 0.33458 0.33458 0.33458 1.00000
  Yb5 Yb 0.66542 0.66542 0.66542 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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