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Nd2InPt

Alexandria ALEX

Alex-ID: agm069918282 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2InPt
Alex-ID
agm069918282
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.09
ų
Cell a
7.8672
Å
Cell b
7.8672
Å
Cell c
7.4028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2InPt
Nd
4.00 · 50.0%
In
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.7527
eV/atom
Corrected total energy
-42.8264
eV
Raw total energy
-42.8264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.3319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Nd12InPt7 Nd11In9Pt4 NdPt

Computed at

2025-07-01 02:06:37

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: agm069918282).

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 agm069918282
data_agm069918282
_cell_length_a     7.86718
_cell_length_b     7.86718
_cell_length_c     7.40281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.43249
_cell_volume       226.08759
_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 0.13809 0.86191 0.99534 1.00000
  Nd2 Nd 0.86191 0.13809 0.00466 1.00000
  Nd3 Nd 0.13809 0.86191 0.50466 1.00000
  Nd4 Nd 0.86191 0.13809 0.49534 1.00000
  In1 In 0.49728 0.50272 0.75000 1.00000
  In2 In 0.50272 0.49728 0.25000 1.00000
  Pt1 Pt 0.70382 0.29618 0.25000 1.00000
  Pt2 Pt 0.29618 0.70382 0.75000 1.00000
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