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Nd4IrOs

Alexandria ALEX

Alex-ID: agm005859613 · Space group: C2/c (#15)

Basic Information

Formula
Nd4IrOs
Alex-ID
agm005859613
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
331.01
ų
Cell a
6.4482
Å
Cell b
7.7573
Å
Cell c
8.1397
Å
α angle
114.08
°
β angle
108.28
°
γ angle
99.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4IrOs
Nd
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.3162
eV/atom
Corrected total energy
-82.1547
eV
Raw total energy
-82.1547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
10.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Nd7Ir3 Nd5Os2 NdOs2

Computed at

2023-07-30 18:29:30.242832

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: agm005859613).

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 agm005859613
data_agm005859613
_cell_length_a     6.44819
_cell_length_b     7.75728
_cell_length_c     8.13967
_cell_angle_alpha  114.08145
_cell_angle_beta   108.28345
_cell_angle_gamma  99.95518
_cell_volume       331.00582
_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 0.00560 0.23913 0.86977 1.00000
  Nd2 Nd 0.79176 0.69396 0.64916 1.00000
  Nd3 Nd 0.36416 0.63064 0.86977 1.00000
  Nd4 Nd 0.35739 0.95520 0.64916 1.00000
  Nd5 Nd 0.64261 0.04480 0.35084 1.00000
  Nd6 Nd 0.63584 0.36936 0.13023 1.00000
  Nd7 Nd 0.20824 0.30604 0.35084 1.00000
  Nd8 Nd 0.99440 0.76087 0.13023 1.00000
  Ir1 Ir 0.38635 0.63635 0.27270 1.00000
  Ir2 Ir 0.61365 0.36365 0.72730 1.00000
  Os1 Os 0.25222 0.00222 0.00444 1.00000
  Os2 Os 0.74778 0.99778 0.99556 1.00000
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