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LaNd(AlPt2)2

Alexandria ALEX

Alex-ID: agm030299177 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaNd(AlPt2)2
Alex-ID
agm030299177
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.04
ų
Cell a
10.3760
Å
Cell b
10.3760
Å
Cell c
10.3760
Å
α angle
24.28
°
β angle
24.28
°
γ angle
24.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd(AlPt2)2
La
1.00 · 12.5%
Nd
1.00 · 12.5%
Al
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.0892
eV/atom
Corrected total energy
-50.2564
eV
Raw total energy
-50.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

NdAl2Pt3 LaAlPt2 NdPt

Computed at

2024-11-03 11:12:14.180561

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: agm030299177).

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 agm030299177
data_agm030299177
_cell_length_a     10.37602
_cell_length_b     10.37602
_cell_length_c     10.37602
_cell_angle_alpha  24.28149
_cell_angle_beta   24.28149
_cell_angle_gamma  24.28149
_cell_volume       166.04267
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.75183 0.75183 0.75183 1.00000
  Al2 Al 0.24817 0.24817 0.24817 1.00000
  Pt1 Pt 0.39565 0.39565 0.39565 1.00000
  Pt2 Pt 0.89388 0.89388 0.89388 1.00000
  Pt3 Pt 0.10612 0.10612 0.10612 1.00000
  Pt4 Pt 0.60435 0.60435 0.60435 1.00000
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