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LaNi3Pt2

Alexandria ALEX

Alex-ID: agm033383969 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaNi3Pt2
Alex-ID
agm033383969
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
96.93
ų
Cell a
5.1582
Å
Cell b
5.1582
Å
Cell c
4.0707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi3Pt2
La
1.00 · 16.7%
Ni
3.00 · 50.0%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-37.9121
eV
Raw total energy
-37.9121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.2772
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

LaNi3Pt2

Computed at

2024-09-14 03:19:07.909992

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: agm033383969).

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 agm033383969
data_agm033383969
_cell_length_a     5.15816
_cell_length_b     5.15816
_cell_length_c     4.07070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.49557
_cell_volume       96.93176
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.15315 0.84685 0.00000 1.00000
  Ni2 Ni 0.84685 0.15315 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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