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HEAS Data Platform · Materials Science Database

Y4Mg12Ni

Alexandria ALEX

Alex-ID: agm099648922 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y4Mg12Ni
Alex-ID
agm099648922
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
411.08
ų
Cell a
9.2525
Å
Cell b
9.2525
Å
Cell c
4.8018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Mg12Ni
Y
4.00 · 23.5%
Mg
12.00 · 70.6%
Ni
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.0766
eV/atom
Corrected total energy
-52.0731
eV
Raw total energy
-52.0731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

YMg7 YMg3 Y2Mg3Ni2

Computed at

2025-04-16 09:25:22

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: agm099648922).

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 agm099648922
data_agm099648922
_cell_length_a     9.25253
_cell_length_b     9.25253
_cell_length_c     4.80176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.07552
_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 0.75865 0.75865 0.00000 1.00000
  Y2 Y 0.24135 0.75865 0.00000 1.00000
  Y3 Y 0.75865 0.24135 0.00000 1.00000
  Y4 Y 0.24135 0.24135 0.00000 1.00000
  Mg1 Mg 0.00000 0.72783 0.50000 1.00000
  Mg2 Mg 0.50000 0.74418 0.50000 1.00000
  Mg3 Mg 0.00000 0.27217 0.50000 1.00000
  Mg4 Mg 0.50000 0.25582 0.50000 1.00000
  Mg5 Mg 0.72783 0.00000 0.50000 1.00000
  Mg6 Mg 0.27217 0.00000 0.50000 1.00000
  Mg7 Mg 0.74418 0.50000 0.50000 1.00000
  Mg8 Mg 0.25582 0.50000 0.50000 1.00000
  Mg9 Mg 0.00000 0.00000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.00000 1.00000
  Mg11 Mg 0.00000 0.50000 0.00000 1.00000
  Mg12 Mg 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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