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La5Nd2Pt5

Alexandria ALEX

Alex-ID: agm005662013 · Space group: C2/m (#12)

Basic Information

Formula
La5Nd2Pt5
Alex-ID
agm005662013
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.90
ų
Cell a
4.1218
Å
Cell b
7.2933
Å
Cell c
13.0154
Å
α angle
70.50
°
β angle
80.89
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd2Pt5
La
5.00 · 41.7%
Nd
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.9794
eV/atom
Corrected total energy
-76.3755
eV
Raw total energy
-76.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Nd7Pt3 La4Pt3 LaPt

Computed at

2023-06-19 01:54:48.920306

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: agm005662013).

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 agm005662013
data_agm005662013
_cell_length_a     4.12182
_cell_length_b     7.29334
_cell_length_c     13.01537
_cell_angle_alpha  70.49822
_cell_angle_beta   80.88919
_cell_angle_gamma  73.58610
_cell_volume       352.90071
_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 0.50000 1.00000
  La2 La 0.34597 0.25817 0.04989 1.00000
  La3 La 0.25928 0.12460 0.35685 1.00000
  La4 La 0.74072 0.87540 0.64315 1.00000
  La5 La 0.65403 0.74183 0.95011 1.00000
  Nd1 Nd 0.95838 0.29940 0.78384 1.00000
  Nd2 Nd 0.04162 0.70060 0.21616 1.00000
  Pt1 Pt 0.88348 0.81013 0.42290 1.00000
  Pt2 Pt 0.30319 0.57731 0.81632 1.00000
  Pt3 Pt 0.69681 0.42269 0.18368 1.00000
  Pt4 Pt 0.11652 0.18987 0.57710 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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