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Ac2Mg(In4Ni)3

Alexandria ALEX

Alex-ID: agm004502204 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Mg(In4Ni)3
Alex-ID
agm004502204
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
518.75
ų
Cell a
8.6169
Å
Cell b
8.6169
Å
Cell c
8.6169
Å
α angle
66.83
°
β angle
66.83
°
γ angle
66.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg(In4Ni)3
Ac
2.00 · 11.1%
Mg
1.00 · 5.6%
In
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2802
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-60.0469
eV
Raw total energy
-60.0469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.3639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

AcIn4Ni MgInNi In

Computed at

2022-06-20 11:21:27.267450

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: agm004502204).

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 agm004502204
data_agm004502204
_cell_length_a     8.61694
_cell_length_b     8.61694
_cell_length_c     8.61694
_cell_angle_alpha  66.82803
_cell_angle_beta   66.82803
_cell_angle_gamma  66.82803
_cell_volume       518.74830
_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 0.59136 0.59136 0.59136 1.00000
  Ac2 Ac 0.40864 0.40864 0.40864 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.27902 0.27902 0.89637 1.00000
  In2 In 0.85880 0.85880 0.40182 1.00000
  In3 In 0.40182 0.85880 0.85880 1.00000
  In4 In 0.89637 0.27902 0.27902 1.00000
  In5 In 0.85880 0.40182 0.85880 1.00000
  In6 In 0.27902 0.89637 0.27902 1.00000
  In7 In 0.72098 0.72098 0.10363 1.00000
  In8 In 0.14120 0.14120 0.59818 1.00000
  In9 In 0.59818 0.14120 0.14120 1.00000
  In10 In 0.10363 0.72098 0.72098 1.00000
  In11 In 0.14120 0.59818 0.14120 1.00000
  In12 In 0.72098 0.10363 0.72098 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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