Navigation

HEAS Data Platform · Materials Science Database

Nd2InNi2Pt5

Alexandria ALEX

Alex-ID: agm005131983 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2InNi2Pt5
Alex-ID
agm005131983
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
358.75
ų
Cell a
4.0301
Å
Cell b
9.4349
Å
Cell c
9.4349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2InNi2Pt5
Nd
4.00 · 20.0%
In
2.00 · 10.0%
Ni
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7493
eV/atom
Corrected total energy
-123.6312
eV
Raw total energy
-123.6312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6487
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Nd2InNi2Pt5

Computed at

2022-07-15 01:43:27.549766

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: agm005131983).

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 agm005131983
data_agm005131983
_cell_length_a     4.03011
_cell_length_b     9.43490
_cell_length_c     9.43490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.74950
_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 0.00000 0.67522 0.17522 1.00000
  Nd2 Nd 0.00000 0.32478 0.82478 1.00000
  Nd3 Nd 0.00000 0.17522 0.32478 1.00000
  Nd4 Nd 0.00000 0.82478 0.67522 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.12119 0.62119 1.00000
  Ni2 Ni 0.00000 0.87881 0.37881 1.00000
  Ni3 Ni 0.00000 0.62119 0.87881 1.00000
  Ni4 Ni 0.00000 0.37881 0.12119 1.00000
  Pt1 Pt 0.50000 0.21169 0.06906 1.00000
  Pt2 Pt 0.50000 0.78831 0.93094 1.00000
  Pt3 Pt 0.50000 0.06906 0.78831 1.00000
  Pt4 Pt 0.50000 0.71169 0.43094 1.00000
  Pt5 Pt 0.50000 0.93094 0.21169 1.00000
  Pt6 Pt 0.50000 0.28831 0.56906 1.00000
  Pt7 Pt 0.50000 0.56906 0.71169 1.00000
  Pt8 Pt 0.50000 0.43094 0.28831 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
Get direct link