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Yb2Mg

Alexandria ALEX

Alex-ID: agm005227549 · Space group: Cmcm (#63)

Basic Information

Formula
Yb2Mg
Alex-ID
agm005227549
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.03
ų
Cell a
6.1340
Å
Cell b
6.1340
Å
Cell c
5.7694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Mg
Yb
4.00 · 66.7%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1143
eV/atom
Corrected total energy
-9.9786
eV
Raw total energy
-9.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
55.9819
Total magnetisation
-0.6619
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

YbMg Yb5Mg

Computed at

2023-04-20 21:48:42.233782

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: agm005227549).

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 agm005227549
data_agm005227549
_cell_length_a     6.13405
_cell_length_b     6.13405
_cell_length_c     5.76941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.02458
_cell_volume       186.02835
_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 0.97825 0.65640 0.75000 1.00000
  Yb2 Yb 0.34360 0.02175 0.25000 1.00000
  Yb3 Yb 0.65640 0.97825 0.75000 1.00000
  Yb4 Yb 0.02175 0.34360 0.25000 1.00000
  Mg1 Mg 0.67349 0.67349 0.25000 1.00000
  Mg2 Mg 0.32651 0.32651 0.75000 1.00000
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