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HEAS Data Platform · Materials Science Database

Y8Mg4Ni

Alexandria ALEX

Alex-ID: agm097584097 · Space group: Amm2 (#38)

Basic Information

Formula
Y8Mg4Ni
Alex-ID
agm097584097
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
367.59
ų
Cell a
3.5622
Å
Cell b
10.3009
Å
Cell c
11.2659
Å
α angle
62.77
°
β angle
90.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Mg4Ni
Y
8.00 · 61.5%
Mg
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-64.0351
eV
Raw total energy
-64.0351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
17.3576
Total magnetisation
0.5241
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Y2Mg Y4MgNi YMg

Computed at

2025-06-16 17:54:33

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: agm097584097).

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 agm097584097
data_agm097584097
_cell_length_a     3.56222
_cell_length_b     10.30092
_cell_length_c     11.26591
_cell_angle_alpha  62.77299
_cell_angle_beta   90.08723
_cell_angle_gamma  89.99764
_cell_volume       367.58869
_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 0.88363 0.12546 0.15942 1.00000
  Y2 Y 0.88327 0.71498 0.15975 1.00000
  Y3 Y 0.87747 0.66242 0.67593 1.00000
  Y4 Y 0.38850 0.18586 0.62750 1.00000
  Y5 Y 0.38367 0.80929 0.38132 1.00000
  Y6 Y 0.38823 0.35308 0.29389 1.00000
  Y7 Y 0.38161 0.34003 0.84827 1.00000
  Y8 Y 0.38138 0.81128 0.84920 1.00000
  Mg1 Mg 0.88432 0.04699 0.90608 1.00000
  Mg2 Mg 0.88642 0.49653 0.00658 1.00000
  Mg3 Mg 0.88875 0.48797 0.49430 1.00000
  Mg4 Mg 0.88943 0.01802 0.49363 1.00000
  Ni1 Ni 0.38331 0.94807 0.10414 1.00000
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