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Li2Nd3Ga7

Alexandria ALEX

Alex-ID: agm024892537 · Space group: R-3m (#166)

Basic Information

Formula
Li2Nd3Ga7
Alex-ID
agm024892537
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.40
ų
Cell a
9.2700
Å
Cell b
9.2700
Å
Cell c
9.2700
Å
α angle
35.28
°
β angle
35.28
°
γ angle
35.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nd3Ga7
Li
2.00 · 16.7%
Nd
3.00 · 25.0%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-45.6060
eV
Raw total energy
-45.6060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
5.2990
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Li2Ga NdGa2

Computed at

2025-05-16 20:22:37

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: agm024892537).

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 agm024892537
data_agm024892537
_cell_length_a     9.27005
_cell_length_b     9.27005
_cell_length_c     9.27005
_cell_angle_alpha  35.28058
_cell_angle_beta   35.28058
_cell_angle_gamma  35.28058
_cell_volume       237.39652
_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 0.33620 0.33620 0.33620 1.00000
  Li2 Li 0.66380 0.66380 0.66380 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.13966 0.13966 0.13966 1.00000
  Nd3 Nd 0.86034 0.86034 0.86034 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07203 0.58562 0.58562 1.00000
  Ga3 Ga 0.58562 0.58562 0.07203 1.00000
  Ga4 Ga 0.58562 0.07203 0.58562 1.00000
  Ga5 Ga 0.92797 0.41438 0.41438 1.00000
  Ga6 Ga 0.41438 0.92797 0.41438 1.00000
  Ga7 Ga 0.41438 0.41438 0.92797 1.00000
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