Nd5In15Pt8

Alexandria ALEX

Alex-ID: agm009406494 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Nd5In15Pt8

Alex-ID

agm009406494

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

632.84

Å³

Cell a

4.5342

Cell b

7.4550

Cell c

18.7245

α angle

89.05

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd5In15Pt8

5.00 · 17.9%

15.00 · 53.6%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0033

eV/atom

Formation energy

-0.6627

eV/atom

Corrected total energy

-132.6656

Raw total energy

-132.6656

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

13.3255

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A5B8C15_0_spg6

Decomposition

Nd(In2Pt)2 NdIn3 NdInPt

Computed at

2024-09-26 11:26:07.341293

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: agm009406494).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009406494
data_agm009406494
_cell_length_a     4.53416
_cell_length_b     7.45503
_cell_length_c     18.72451
_cell_angle_alpha  89.04634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       632.84346
_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 0.50000 0.04276 0.14461 1.00000
  Nd2 Nd 0.50000 0.46083 0.64174 1.00000
  Nd3 Nd 0.00000 0.95354 0.85460 1.00000
  Nd4 Nd 0.00000 0.53370 0.35896 1.00000
  Nd5 Nd 0.50000 0.51985 0.06838 1.00000
  In1 In 0.00000 0.74557 0.19027 1.00000
  In2 In 0.00000 0.74883 0.68906 1.00000
  In3 In 0.50000 0.24574 0.80865 1.00000
  In4 In 0.50000 0.24109 0.31156 1.00000
  In5 In 0.00000 0.87299 0.03227 1.00000
  In6 In 0.00000 0.63625 0.53464 1.00000
  In7 In 0.50000 0.15468 0.96648 1.00000
  In8 In 0.50000 0.35374 0.46614 1.00000
  In9 In 0.00000 0.33863 0.18853 1.00000
  In10 In 0.00000 0.16006 0.68493 1.00000
  In11 In 0.50000 0.65311 0.81158 1.00000
  In12 In 0.50000 0.83654 0.31724 1.00000
  In13 In 0.50000 0.99934 0.56948 1.00000
  In14 In 0.00000 0.50352 0.92814 1.00000
  In15 In 0.00000 0.99352 0.43141 1.00000
  Pt1 Pt 0.00000 0.25141 0.04365 1.00000
  Pt2 Pt 0.00000 0.24642 0.54059 1.00000
  Pt3 Pt 0.50000 0.77819 0.94988 1.00000
  Pt4 Pt 0.50000 0.74454 0.46113 1.00000
  Pt5 Pt 0.00000 0.03880 0.28098 1.00000
  Pt6 Pt 0.00000 0.44801 0.77953 1.00000
  Pt7 Pt 0.50000 0.95156 0.71841 1.00000
  Pt8 Pt 0.50000 0.54677 0.22719 1.00000

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