Nd3Cu4(Si3Pt)2

Alexandria ALEX

Alex-ID: agm009496509 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

Nd3Cu4(Si3Pt)2

Alex-ID

agm009496509

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

517.77

Å³

Cell a

4.1768

Cell b

4.1768

Cell c

29.6797

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Cu4(Si3Pt)2

6.00 · 20.0%

8.00 · 26.7%

12.00 · 40.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0301

eV/atom

Formation energy

-0.7199

eV/atom

Corrected total energy

-172.9386

Raw total energy

-172.9386

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.6062

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Nd2CuSi4Pt3 Nd(CuSi)2

Computed at

2025-02-13 00:34:35

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: agm009496509).

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 agm009496509
data_agm009496509
_cell_length_a     4.17675
_cell_length_b     4.17675
_cell_length_c     29.67965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.76903
_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 0.50000 0.08108 1.00000
  Nd2 Nd 0.50000 0.50000 0.41858 1.00000
  Nd3 Nd 0.50000 0.50000 0.75021 1.00000
  Nd4 Nd 0.00000 0.00000 0.25394 1.00000
  Nd5 Nd 0.00000 0.00000 0.58620 1.00000
  Nd6 Nd 0.00000 0.00000 0.91814 1.00000
  Cu1 Cu 0.00000 0.00000 0.45753 1.00000
  Cu2 Cu 0.00000 0.00000 0.78897 1.00000
  Cu3 Cu 0.50000 0.00000 0.99935 1.00000
  Cu4 Cu 0.50000 0.00000 0.33553 1.00000
  Cu5 Cu 0.50000 0.00000 0.66688 1.00000
  Cu6 Cu 0.00000 0.50000 0.99935 1.00000
  Cu7 Cu 0.00000 0.50000 0.33553 1.00000
  Cu8 Cu 0.00000 0.50000 0.66688 1.00000
  Si1 Si 0.50000 0.00000 0.16776 1.00000
  Si2 Si 0.50000 0.00000 0.49886 1.00000
  Si3 Si 0.50000 0.00000 0.83040 1.00000
  Si4 Si 0.00000 0.50000 0.16776 1.00000
  Si5 Si 0.00000 0.50000 0.49886 1.00000
  Si6 Si 0.00000 0.50000 0.83040 1.00000
  Si7 Si 0.50000 0.50000 0.29230 1.00000
  Si8 Si 0.50000 0.50000 0.62340 1.00000
  Si9 Si 0.50000 0.50000 0.95524 1.00000
  Si10 Si 0.00000 0.00000 0.04291 1.00000
  Si11 Si 0.00000 0.00000 0.37724 1.00000
  Si12 Si 0.00000 0.00000 0.70864 1.00000
  Pt1 Pt 0.50000 0.50000 0.20957 1.00000
  Pt2 Pt 0.50000 0.50000 0.54056 1.00000
  Pt3 Pt 0.50000 0.50000 0.87213 1.00000
  Pt4 Pt 0.00000 0.00000 0.12589 1.00000

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