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Nd8AsPt3I4

Alexandria ALEX

Alex-ID: agm004716396 · Space group: R-3m (#166)

Basic Information

Formula
Nd8AsPt3I4
Alex-ID
agm004716396
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
514.07
ų
Cell a
8.6490
Å
Cell b
9.3769
Å
Cell c
8.6490
Å
α angle
117.48
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AsPt3I4
Nd
8.00 · 50.0%
As
1.00 · 6.3%
Pt
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-1.1116
eV/atom
Corrected total energy
-85.0794
eV
Raw total energy
-85.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9283
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd5Pt3 Nd2PtI Nd7Pt3 Nd2AsI2

Computed at

2023-02-02 22:04:58.148397

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: agm004716396).

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 agm004716396
data_agm004716396
_cell_length_a     8.64898
_cell_length_b     9.37689
_cell_length_c     8.64905
_cell_angle_alpha  117.47778
_cell_angle_beta   119.99973
_cell_angle_gamma  90.00000
_cell_volume       514.07131
_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 0.23503 0.69128 0.95643 1.00000
  Nd2 Nd 0.23500 0.69126 0.47001 1.00000
  Nd3 Nd 0.27185 0.31571 0.54369 1.00000
  Nd4 Nd 0.72139 0.69128 0.95643 1.00000
  Nd5 Nd 0.27861 0.30872 0.04357 1.00000
  Nd6 Nd 0.72815 0.68429 0.45631 1.00000
  Nd7 Nd 0.76500 0.30874 0.52999 1.00000
  Nd8 Nd 0.76497 0.30872 0.04357 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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