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Nd8IrPt2

Alexandria ALEX

Alex-ID: agm006012002 · Space group: Cm (#8)

Basic Information

Formula
Nd8IrPt2
Alex-ID
agm006012002
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
334.84
ų
Cell a
6.4789
Å
Cell b
7.7330
Å
Cell c
7.7330
Å
α angle
111.91
°
β angle
101.74
°
γ angle
101.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8IrPt2
Nd
8.00 · 72.7%
Ir
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.4611
eV/atom
Corrected total energy
-64.2880
eV
Raw total energy
-64.2880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Nd5Ir2 Nd7Pt3 Nd

Computed at

2023-09-27 14:53:41

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: agm006012002).

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 agm006012002
data_agm006012002
_cell_length_a     6.47893
_cell_length_b     7.73295
_cell_length_c     7.73295
_cell_angle_alpha  111.91350
_cell_angle_beta   101.74481
_cell_angle_gamma  101.74481
_cell_volume       334.83567
_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 0.59460 0.34894 0.08522 1.00000
  Nd2 Nd 0.59460 0.08522 0.34894 1.00000
  Nd3 Nd 0.17698 0.35596 0.35596 1.00000
  Nd4 Nd 0.98048 0.19578 0.80131 1.00000
  Nd5 Nd 0.98048 0.80131 0.19578 1.00000
  Nd6 Nd 0.79691 0.64998 0.64998 1.00000
  Nd7 Nd 0.35276 0.92006 0.65501 1.00000
  Nd8 Nd 0.35276 0.65501 0.92006 1.00000
  Ir1 Ir 0.19406 0.00906 0.00906 1.00000
  Pt1 Pt 0.48802 0.68934 0.32328 1.00000
  Pt2 Pt 0.48802 0.32328 0.68934 1.00000
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