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Nd8SiPt2

Alexandria ALEX

Alex-ID: agm006010685 · Space group: Cm (#8)

Basic Information

Formula
Nd8SiPt2
Alex-ID
agm006010685
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.31
ų
Cell a
6.4372
Å
Cell b
7.8108
Å
Cell c
7.8108
Å
α angle
113.15
°
β angle
101.10
°
γ angle
101.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8SiPt2
Nd
8.00 · 72.7%
Si
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.4279
eV/atom
Corrected total energy
-60.4848
eV
Raw total energy
-60.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
12.4650
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Nd3Si2 Nd7Pt3 Nd

Computed at

2023-09-30 03:10:31

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: agm006010685).

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 agm006010685
data_agm006010685
_cell_length_a     6.43719
_cell_length_b     7.81079
_cell_length_c     7.81079
_cell_angle_alpha  113.15142
_cell_angle_beta   101.10360
_cell_angle_gamma  101.10361
_cell_volume       338.30800
_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
  Nd1 Nd 0.58647 0.34208 0.08129 1.00000
  Nd2 Nd 0.58647 0.08129 0.34208 1.00000
  Nd3 Nd 0.17699 0.36388 0.36388 1.00000
  Nd4 Nd 0.97687 0.21111 0.78933 1.00000
  Nd5 Nd 0.97687 0.78933 0.21111 1.00000
  Nd6 Nd 0.80439 0.65403 0.65403 1.00000
  Nd7 Nd 0.36181 0.92145 0.65619 1.00000
  Nd8 Nd 0.36181 0.65619 0.92145 1.00000
  Si1 Si 0.18575 0.00674 0.00674 1.00000
  Pt1 Pt 0.49113 0.68812 0.31972 1.00000
  Pt2 Pt 0.49113 0.31972 0.68812 1.00000
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