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AcMg2(SiNi)2

Alexandria ALEX

Alex-ID: agm024277101 · Space group: R-3m (#166)

Basic Information

Formula
AcMg2(SiNi)2
Alex-ID
agm024277101
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.77
ų
Cell a
9.3335
Å
Cell b
9.3335
Å
Cell c
9.3335
Å
α angle
25.41
°
β angle
25.41
°
γ angle
25.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2(SiNi)2
Ac
1.00 · 14.3%
Mg
2.00 · 28.6%
Si
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-33.0670
eV
Raw total energy
-33.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2872
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

Ac(Mg2Si)2 Ac2Mg17 Ac2Si3Ni Mg2SiNi3

Computed at

2025-05-19 11:53:42

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: agm024277101).

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 agm024277101
data_agm024277101
_cell_length_a     9.33348
_cell_length_b     9.33348
_cell_length_c     9.33348
_cell_angle_alpha  25.41001
_cell_angle_beta   25.41001
_cell_angle_gamma  25.41001
_cell_volume       131.77085
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86472 0.86472 0.86472 1.00000
  Mg2 Mg 0.13528 0.13528 0.13528 1.00000
  Si1 Si 0.41778 0.41778 0.41778 1.00000
  Si2 Si 0.58222 0.58222 0.58222 1.00000
  Ni1 Ni 0.24381 0.24381 0.24381 1.00000
  Ni2 Ni 0.75619 0.75619 0.75619 1.00000
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