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LiNd2Ga2Pd5

Alexandria ALEX

Alex-ID: agm005140742 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiNd2Ga2Pd5
Alex-ID
agm005140742
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
378.09
ų
Cell a
3.7453
Å
Cell b
10.0474
Å
Cell c
10.0474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2Ga2Pd5
Li
2.00 · 10.0%
Nd
4.00 · 20.0%
Ga
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.6306
eV/atom
Corrected total energy
-99.5744
eV
Raw total energy
-99.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li3Ga2Pd3 Nd4GaPd12 NdGaPd2 Nd3Pd5

Computed at

2022-07-14 22:08:11.608994

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: agm005140742).

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 agm005140742
data_agm005140742
_cell_length_a     3.74528
_cell_length_b     10.04741
_cell_length_c     10.04741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.08820
_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 0.67758 0.17758 1.00000
  Nd2 Nd 0.00000 0.32242 0.82242 1.00000
  Nd3 Nd 0.00000 0.17758 0.32242 1.00000
  Nd4 Nd 0.00000 0.82242 0.67758 1.00000
  Ga1 Ga 0.00000 0.12104 0.62104 1.00000
  Ga2 Ga 0.00000 0.87896 0.37896 1.00000
  Ga3 Ga 0.00000 0.62104 0.87896 1.00000
  Ga4 Ga 0.00000 0.37896 0.12104 1.00000
  Pd1 Pd 0.50000 0.20844 0.06266 1.00000
  Pd2 Pd 0.50000 0.79156 0.93734 1.00000
  Pd3 Pd 0.50000 0.06266 0.79156 1.00000
  Pd4 Pd 0.50000 0.70844 0.43734 1.00000
  Pd5 Pd 0.50000 0.93734 0.20844 1.00000
  Pd6 Pd 0.50000 0.29156 0.56266 1.00000
  Pd7 Pd 0.50000 0.56266 0.70844 1.00000
  Pd8 Pd 0.50000 0.43734 0.29156 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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