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YMg2

Alexandria ALEX

Alex-ID: agm005456149 · Space group: I4_1/amd (#141)

Basic Information

Formula
YMg2
Alex-ID
agm005456149
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
167.59
ų
Cell a
9.8862
Å
Cell b
9.8862
Å
Cell c
9.8862
Å
α angle
155.37
°
β angle
155.37
°
γ angle
35.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMg2
Y
2.00 · 33.3%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
0.1216
eV/atom
Corrected total energy
-18.5752
eV
Raw total energy
-18.5752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1538
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

YMg3 YMg

Computed at

2023-03-21 11:20:01.852861

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: agm005456149).

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 agm005456149
data_agm005456149
_cell_length_a     9.88617
_cell_length_b     9.88617
_cell_length_c     9.88617
_cell_angle_alpha  155.37307
_cell_angle_beta   155.37307
_cell_angle_gamma  35.10687
_cell_volume       167.59244
_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
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.42306 0.42306 0.00000 1.00000
  Mg2 Mg 0.57694 0.57694 0.00000 1.00000
  Mg3 Mg 0.17306 0.67306 0.50000 1.00000
  Mg4 Mg 0.32694 0.82694 0.50000 1.00000
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