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La(Mg3Ni)3

Alexandria ALEX

Alex-ID: agm006019293 · Space group: C2/m (#12)

Basic Information

Formula
La(Mg3Ni)3
Alex-ID
agm006019293
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.51
ų
Cell a
5.4603
Å
Cell b
7.0544
Å
Cell c
7.5705
Å
α angle
82.90
°
β angle
68.86
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Mg3Ni)3
La
1.00 · 7.7%
Mg
9.00 · 69.2%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-38.0748
eV
Raw total energy
-38.0748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

La2Mg17 Mg2Ni La3Ni4

Computed at

2023-08-09 23:02:43.239595

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: agm006019293).

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 agm006019293
data_agm006019293
_cell_length_a     5.46030
_cell_length_b     7.05441
_cell_length_c     7.57052
_cell_angle_alpha  82.89886
_cell_angle_beta   68.86119
_cell_angle_gamma  69.95285
_cell_volume       255.50803
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.70034 0.78412 0.77245 1.00000
  Mg2 Mg 0.29966 0.21588 0.22755 1.00000
  Mg3 Mg 0.52720 0.21588 0.77245 1.00000
  Mg4 Mg 0.47280 0.78412 0.22755 1.00000
  Mg5 Mg 0.67065 0.32262 0.36099 1.00000
  Mg6 Mg 0.32935 0.67738 0.63901 1.00000
  Mg7 Mg 0.96836 0.67738 0.36099 1.00000
  Mg8 Mg 0.03164 0.32262 0.63901 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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