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La3Nd3In2Pt

Alexandria ALEX

Alex-ID: agm034233237 · Space group: P-62m (#189)

Basic Information

Formula
La3Nd3In2Pt
Alex-ID
agm034233237
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
277.41
ų
Cell a
9.0169
Å
Cell b
9.0169
Å
Cell c
3.9398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd3In2Pt
La
3.00 · 33.3%
Nd
3.00 · 33.3%
In
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.5015
eV/atom
Corrected total energy
-45.2398
eV
Raw total energy
-45.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8676
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D3_56_spg1

Decomposition

LaNd5In2 La4NdIn3 Nd4InPt La7Pt3

Computed at

2025-01-14 23:12:38

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: agm034233237).

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 agm034233237
data_agm034233237
_cell_length_a     9.01691
_cell_length_b     9.01691
_cell_length_c     3.93976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       277.40619
_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 0.75162 0.75162 0.00000 1.00000
  La2 La 0.00000 0.24838 0.00000 1.00000
  La3 La 0.24838 0.00000 0.00000 1.00000
  Nd1 Nd 0.60063 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.60063 0.50000 1.00000
  Nd3 Nd 0.39937 0.39937 0.50000 1.00000
  In1 In 0.66667 0.33333 0.00000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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