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Li2NdEuGe2

Alexandria ALEX

Alex-ID: agm091760612 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2NdEuGe2
Alex-ID
agm091760612
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
137.32
ų
Cell a
4.5557
Å
Cell b
4.5557
Å
Cell c
7.6402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NdEuGe2
Li
2.00 · 33.3%
Nd
1.00 · 16.7%
Eu
1.00 · 16.7%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.5756
eV/atom
Corrected total energy
-31.5628
eV
Raw total energy
-31.5628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4281
Total magnetisation
6.9031
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

Li4Nd3Ge4 Eu5Ge3 Li2EuGe LiNdGe

Computed at

2025-04-15 19:19:18

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: agm091760612).

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 agm091760612
data_agm091760612
_cell_length_a     4.55566
_cell_length_b     4.55566
_cell_length_c     7.64020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.32109
_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 0.33333 0.66667 0.76709 1.00000
  Li2 Li 0.66667 0.33333 0.23291 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.23039 1.00000
  Ge2 Ge 0.66667 0.33333 0.76961 1.00000
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