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NdInPt6

Alexandria ALEX

Alex-ID: agm003776293 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
NdInPt6
Alex-ID
agm003776293
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
147.59
ų
Cell a
5.2847
Å
Cell b
5.2847
Å
Cell c
5.2847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdInPt6
Nd
1.00 · 12.5%
In
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4069
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-45.9111
eV
Raw total energy
-45.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
12.0802
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

NdInPt4 In2Pt3 NdPt5

Computed at

2022-04-20 02:49:48.833434

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: agm003776293).

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 agm003776293
data_agm003776293
_cell_length_a     5.28474
_cell_length_b     5.28474
_cell_length_c     5.28474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.59457
_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 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.75259 0.00000 1.00000
  Pt2 Pt 0.75259 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.24741 1.00000
  Pt4 Pt 0.24741 0.00000 0.50000 1.00000
  Pt5 Pt 0.50000 0.24741 0.00000 1.00000
  Pt6 Pt 0.00000 0.50000 0.75259 1.00000
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