Navigation

HEAS Data Platform · Materials Science Database

YMg8

Alexandria ALEX

Alex-ID: agm003267151 · Space group: I4/mmm (#139)

Basic Information

Formula
YMg8
Alex-ID
agm003267151
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.95
ų
Cell a
7.1554
Å
Cell b
7.1554
Å
Cell c
9.5489
Å
α angle
48.14
°
β angle
48.14
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMg8
Mg
8.00 · 88.9%
Y
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.0359
eV/atom
Corrected total energy
-19.5431
eV
Raw total energy
-19.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

YMg7 Mg

Computed at

2021-12-03 13:34:16.132551

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: agm003267151).

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 agm003267151
data_agm003267151
_cell_length_a     7.15541
_cell_length_b     7.15541
_cell_length_c     9.54891
_cell_angle_alpha  48.14473
_cell_angle_beta   48.14473
_cell_angle_gamma  83.71054
_cell_volume       215.94916
_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
  Mg1 Mg 1.00000 1.00000 0.33883 1.00000
  Mg2 Mg 0.00000 0.00000 0.66117 1.00000
  Mg3 Mg 0.33883 0.66117 0.00000 1.00000
  Mg4 Mg 0.32893 0.67107 0.32893 1.00000
  Mg5 Mg 0.32893 0.67107 0.67107 1.00000
  Mg6 Mg 0.66117 0.33883 0.00000 1.00000
  Mg7 Mg 0.67107 0.32893 0.32893 1.00000
  Mg8 Mg 0.67107 0.32893 0.67107 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
Get direct link