Navigation

HEAS Data Platform · Materials Science Database

La2Mg(In4Ni)3

Alexandria ALEX

Alex-ID: agm004502203 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Mg(In4Ni)3
Alex-ID
agm004502203
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
486.76
ų
Cell a
8.4210
Å
Cell b
8.4210
Å
Cell c
8.4210
Å
α angle
67.14
°
β angle
67.14
°
γ angle
67.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mg(In4Ni)3
La
2.00 · 11.1%
Mg
1.00 · 5.6%
In
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2851
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-62.0415
eV
Raw total energy
-62.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
11.7348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

LaIn4Ni MgInNi In

Computed at

2022-06-20 11:46:14.740449

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: agm004502203).

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 agm004502203
data_agm004502203
_cell_length_a     8.42101
_cell_length_b     8.42101
_cell_length_c     8.42101
_cell_angle_alpha  67.13607
_cell_angle_beta   67.13607
_cell_angle_gamma  67.13607
_cell_volume       486.75658
_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
  La1 La 0.57720 0.57720 0.57720 1.00000
  La2 La 0.42280 0.42280 0.42280 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.26435 0.26435 0.87690 1.00000
  In2 In 0.83426 0.83426 0.45005 1.00000
  In3 In 0.45005 0.83426 0.83426 1.00000
  In4 In 0.87690 0.26435 0.26435 1.00000
  In5 In 0.83426 0.45005 0.83426 1.00000
  In6 In 0.26435 0.87690 0.26435 1.00000
  In7 In 0.73565 0.73565 0.12310 1.00000
  In8 In 0.16574 0.16574 0.54995 1.00000
  In9 In 0.54995 0.16574 0.16574 1.00000
  In10 In 0.12310 0.73565 0.73565 1.00000
  In11 In 0.16574 0.54995 0.16574 1.00000
  In12 In 0.73565 0.12310 0.73565 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
Get direct link