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La6NdPt4

Alexandria ALEX

Alex-ID: agm006094375 · Space group: Cm (#8)

Basic Information

Formula
La6NdPt4
Alex-ID
agm006094375
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
321.57
ų
Cell a
6.1576
Å
Cell b
6.1574
Å
Cell c
9.6853
Å
α angle
110.58
°
β angle
110.56
°
γ angle
85.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6NdPt4
La
6.00 · 54.5%
Nd
1.00 · 9.1%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.7647
eV/atom
Corrected total energy
-67.1004
eV
Raw total energy
-67.1004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_266_spg8

Decomposition

Nd7Pt3 La4Pt3 La7Pt3

Computed at

2023-10-05 08:43:56

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: agm006094375).

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 agm006094375
data_agm006094375
_cell_length_a     6.15758
_cell_length_b     6.15736
_cell_length_c     9.68525
_cell_angle_alpha  110.57737
_cell_angle_beta   110.56055
_cell_angle_gamma  85.13464
_cell_volume       321.57140
_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 0.08223 0.55874 0.64088 1.00000
  La2 La 0.55874 0.08246 0.64109 1.00000
  La3 La 0.90533 0.90539 0.35523 1.00000
  La4 La 0.99549 0.48795 0.97573 1.00000
  La5 La 0.44856 0.44863 0.35889 1.00000
  La6 La 0.48778 0.99450 0.97571 1.00000
  Nd1 Nd 0.01829 0.01851 0.03912 1.00000
  Pt1 Pt 0.90765 0.38503 0.29621 1.00000
  Pt2 Pt 0.61882 0.61879 0.71128 1.00000
  Pt3 Pt 0.38493 0.90786 0.29629 1.00000
  Pt4 Pt 0.09234 0.09231 0.70940 1.00000
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