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HEAS Data Platform · Materials Science Database

Mg5Ni4Ag

Alexandria ALEX

Alex-ID: agm006115920 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg5Ni4Ag
Alex-ID
agm006115920
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
150.27
ų
Cell a
3.0596
Å
Cell b
3.0596
Å
Cell c
16.0525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ni4Ag
Mg
5.00 · 50.0%
Ni
4.00 · 40.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.1623
eV/atom
Corrected total energy
-35.5828
eV
Raw total energy
-35.5828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Mg2Ni MgNi2 MgAg

Computed at

2023-10-11 10:05:05

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: agm006115920).

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 agm006115920
data_agm006115920
_cell_length_a     3.05958
_cell_length_b     3.05958
_cell_length_c     16.05245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.26764
_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 0.50000 0.50000 0.12203 1.00000
  Mg2 Mg 0.50000 0.50000 0.31173 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.68827 1.00000
  Mg5 Mg 0.50000 0.50000 0.87797 1.00000
  Ni1 Ni 0.00000 0.00000 0.21836 1.00000
  Ni2 Ni 0.00000 0.00000 0.40641 1.00000
  Ni3 Ni 0.00000 0.00000 0.59359 1.00000
  Ni4 Ni 0.00000 0.00000 0.78164 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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