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Nd2As4IrPd3

Alexandria ALEX

Alex-ID: agm004536727 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2As4IrPd3
Alex-ID
agm004536727
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
194.09
ų
Cell a
4.3779
Å
Cell b
4.3779
Å
Cell c
10.1266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2As4IrPd3
Nd
2.00 · 20.0%
As
4.00 · 40.0%
Ir
1.00 · 10.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.7982
eV/atom
Corrected total energy
-60.5647
eV
Raw total energy
-60.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2492
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

NdAsPd Nd7As12Pd17 As2Ir Ir

Computed at

2022-06-21 02:28:54.509346

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: agm004536727).

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 agm004536727
data_agm004536727
_cell_length_a     4.37792
_cell_length_b     4.37792
_cell_length_c     10.12661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.08874
_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 0.00000 0.25110 1.00000
  Nd2 Nd 0.00000 0.50000 0.74890 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.62994 1.00000
  As4 As 0.00000 0.50000 0.37006 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.87253 1.00000
  Pd3 Pd 0.00000 0.50000 0.12747 1.00000
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