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Li2NdPt4

Alexandria ALEX

Alex-ID: agm003465124 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2NdPt4
Alex-ID
agm003465124
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.03
ų
Cell a
5.0784
Å
Cell b
5.5206
Å
Cell c
5.5206
Å
α angle
77.79
°
β angle
62.62
°
γ angle
62.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NdPt4
Li
2.00 · 28.6%
Nd
1.00 · 14.3%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.6123
eV/atom
Corrected total energy
-37.2382
eV
Raw total energy
-37.2382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8483
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1226_spg139

Decomposition

Nd15Pt32 NdPt LiPt

Computed at

2022-02-28 20:04:05.771598

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: agm003465124).

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 agm003465124
data_agm003465124
_cell_length_a     5.07840
_cell_length_b     5.52058
_cell_length_c     5.52058
_cell_angle_alpha  77.78649
_cell_angle_beta   62.61603
_cell_angle_gamma  62.61603
_cell_volume       122.03048
_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 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.25000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.69909 0.00000 0.60181 1.00000
  Pt2 Pt 0.30091 0.00000 0.39819 1.00000
  Pt3 Pt 0.30091 0.39819 0.00000 1.00000
  Pt4 Pt 0.69909 0.60181 0.00000 1.00000
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