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LiNdP2Pt5

Alexandria ALEX

Alex-ID: agm005169563 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiNdP2Pt5
Alex-ID
agm005169563
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.11
ų
Cell a
4.1352
Å
Cell b
4.1352
Å
Cell c
9.7142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdP2Pt5
Li
1.00 · 11.1%
Nd
1.00 · 11.1%
P
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.6368
eV/atom
Corrected total energy
-53.6770
eV
Raw total energy
-53.6770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Li2PPt3 Li2PPt5 NdPPt3 P2Pt

Computed at

2023-01-09 14:51:10.492833

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: agm005169563).

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 agm005169563
data_agm005169563
_cell_length_a     4.13517
_cell_length_b     4.13517
_cell_length_c     9.71424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.11019
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.26610 1.00000
  P2 P 0.50000 0.50000 0.73390 1.00000
  Pt1 Pt 0.00000 0.50000 0.15957 1.00000
  Pt2 Pt 0.50000 0.00000 0.15957 1.00000
  Pt3 Pt 0.00000 0.50000 0.84043 1.00000
  Pt4 Pt 0.50000 0.00000 0.84043 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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