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Li2Nd2AlPt5

Alexandria ALEX

Alex-ID: agm005132347 · Space group: P4/mbm (#127)

Basic Information

Formula
Li2Nd2AlPt5
Alex-ID
agm005132347
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
341.78
ų
Cell a
3.7547
Å
Cell b
9.5409
Å
Cell c
9.5409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nd2AlPt5
Li
4.00 · 20.0%
Nd
4.00 · 20.0%
Al
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.8573
eV/atom
Corrected total energy
-112.2617
eV
Raw total energy
-112.2616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiAlPt2 NdPt LiPt

Computed at

2022-07-14 20:35:28.676493

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: agm005132347).

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 agm005132347
data_agm005132347
_cell_length_a     3.75470
_cell_length_b     9.54088
_cell_length_c     9.54088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.78402
_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 0.12095 0.62095 1.00000
  Li2 Li 0.00000 0.87905 0.37905 1.00000
  Li3 Li 0.00000 0.62095 0.87905 1.00000
  Li4 Li 0.00000 0.37905 0.12095 1.00000
  Nd1 Nd 0.00000 0.67876 0.17876 1.00000
  Nd2 Nd 0.00000 0.32124 0.82124 1.00000
  Nd3 Nd 0.00000 0.17876 0.32124 1.00000
  Nd4 Nd 0.00000 0.82124 0.67876 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.20517 0.06313 1.00000
  Pt2 Pt 0.50000 0.79483 0.93687 1.00000
  Pt3 Pt 0.50000 0.06313 0.79483 1.00000
  Pt4 Pt 0.50000 0.70517 0.43687 1.00000
  Pt5 Pt 0.50000 0.93687 0.20517 1.00000
  Pt6 Pt 0.50000 0.29483 0.56313 1.00000
  Pt7 Pt 0.50000 0.56313 0.70517 1.00000
  Pt8 Pt 0.50000 0.43687 0.29483 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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