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LiNd2Mg2In5

Alexandria ALEX

Alex-ID: agm005142602 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiNd2Mg2In5
Alex-ID
agm005142602
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
501.25
ų
Cell a
4.4201
Å
Cell b
10.6490
Å
Cell c
10.6490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2Mg2In5
Li
2.00 · 10.0%
Nd
4.00 · 20.0%
Mg
4.00 · 20.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-62.3523
eV
Raw total energy
-62.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0790
eV
DOS at Fermi level
7.6574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

NdMgIn2 Nd2MgIn5 Li2MgIn

Computed at

2022-07-14 22:13:47.005086

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: agm005142602).

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 agm005142602
data_agm005142602
_cell_length_a     4.42009
_cell_length_b     10.64905
_cell_length_c     10.64905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.24732
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.67512 0.17512 1.00000
  Nd2 Nd 0.00000 0.32488 0.82488 1.00000
  Nd3 Nd 0.00000 0.17512 0.32488 1.00000
  Nd4 Nd 0.00000 0.82488 0.67512 1.00000
  Mg1 Mg 0.00000 0.12214 0.62214 1.00000
  Mg2 Mg 0.00000 0.87786 0.37786 1.00000
  Mg3 Mg 0.00000 0.62214 0.87786 1.00000
  Mg4 Mg 0.00000 0.37786 0.12214 1.00000
  In1 In 0.50000 0.19542 0.06320 1.00000
  In2 In 0.50000 0.80458 0.93680 1.00000
  In3 In 0.50000 0.06320 0.80458 1.00000
  In4 In 0.50000 0.69542 0.43680 1.00000
  In5 In 0.50000 0.93680 0.19542 1.00000
  In6 In 0.50000 0.30458 0.56320 1.00000
  In7 In 0.50000 0.56320 0.69542 1.00000
  In8 In 0.50000 0.43680 0.30458 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
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