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LaMgNi2

Alexandria ALEX

Alex-ID: agm005702993 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LaMgNi2
Alex-ID
agm005702993
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
314.67
ų
Cell a
4.0914
Å
Cell b
7.6594
Å
Cell c
10.0414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgNi2
La
4.00 · 25.0%
Mg
4.00 · 25.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.2751
eV/atom
Corrected total energy
-76.7610
eV
Raw total energy
-76.7610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
9.1192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

MgNi2 Mg2Ni La3Ni4

Computed at

2023-07-12 07:00:29.962135

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: agm005702993).

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 agm005702993
data_agm005702993
_cell_length_a     4.09142
_cell_length_b     7.65937
_cell_length_c     10.04137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.67374
_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 0.75000 0.85280 0.13695 1.00000
  La2 La 0.25000 0.14720 0.86305 1.00000
  La3 La 0.75000 0.35280 0.36305 1.00000
  La4 La 0.25000 0.64720 0.63695 1.00000
  Mg1 Mg 0.25000 0.48485 0.10587 1.00000
  Mg2 Mg 0.25000 0.98485 0.39413 1.00000
  Mg3 Mg 0.75000 0.51515 0.89413 1.00000
  Mg4 Mg 0.75000 0.01515 0.60587 1.00000
  Ni1 Ni 0.75000 0.84884 0.83402 1.00000
  Ni2 Ni 0.25000 0.15116 0.16598 1.00000
  Ni3 Ni 0.75000 0.34884 0.66598 1.00000
  Ni4 Ni 0.25000 0.65116 0.33402 1.00000
  Ni5 Ni 0.75000 0.75349 0.42546 1.00000
  Ni6 Ni 0.25000 0.74651 0.92546 1.00000
  Ni7 Ni 0.75000 0.25349 0.07454 1.00000
  Ni8 Ni 0.25000 0.24651 0.57454 1.00000
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