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Li4NdMg8

Alexandria ALEX

Alex-ID: agm003672340 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4NdMg8
Alex-ID
agm003672340
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
290.90
ų
Cell a
5.4024
Å
Cell b
7.8193
Å
Cell c
7.8193
Å
α angle
83.15
°
β angle
69.79
°
γ angle
69.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NdMg8
Li
4.00 · 30.8%
Nd
1.00 · 7.7%
Mg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-26.0178
eV
Raw total energy
-26.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li3Mg5 NdMg3 LiMg

Computed at

2022-04-20 21:57:27.649409

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: agm003672340).

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 agm003672340
data_agm003672340
_cell_length_a     5.40245
_cell_length_b     7.81933
_cell_length_c     7.81933
_cell_angle_alpha  83.14604
_cell_angle_beta   69.79044
_cell_angle_gamma  69.79044
_cell_volume       290.89643
_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 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.35331 0.64669 1.00000
  Mg2 Mg 1.00000 0.64669 0.35331 1.00000
  Mg3 Mg 0.35331 0.64669 0.64669 1.00000
  Mg4 Mg 0.64669 0.35331 0.35331 1.00000
  Mg5 Mg 0.50000 0.78666 0.21334 1.00000
  Mg6 Mg 0.50000 0.21334 0.78666 1.00000
  Mg7 Mg 0.28666 0.21334 0.21334 1.00000
  Mg8 Mg 0.71334 0.78666 0.78666 1.00000
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