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Hf2Np2Ir3

Alexandria ALEX

Alex-ID: agm010044327 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf2Np2Ir3
Alex-ID
agm010044327
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.92
ų
Cell a
8.4179
Å
Cell b
8.4179
Å
Cell c
8.4179
Å
α angle
31.89
°
β angle
31.89
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Np2Ir3
Hf
2.00 · 28.6%
Np
2.00 · 28.6%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2874
eV/atom
Formation energy
-0.3835
eV/atom
Corrected total energy
-75.0561
eV
Raw total energy
-75.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.2343
Total magnetisation
8.1010
μB

Additional Information

Prototype ID

A2B2C3_1732_spg12

Decomposition

NpIr Np HfIr

Computed at

2024-07-09 12:16:29.712898

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: agm010044327).

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 agm010044327
data_agm010044327
_cell_length_a     8.41790
_cell_length_b     8.41790
_cell_length_c     8.41790
_cell_angle_alpha  31.89346
_cell_angle_beta   31.89346
_cell_angle_gamma  31.89346
_cell_volume       147.91859
_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
  Hf1 Hf 0.12729 0.12729 0.12729 1.00000
  Hf2 Hf 0.87271 0.87271 0.87271 1.00000
  Np1 Np 0.37625 0.37625 0.37625 1.00000
  Np2 Np 0.62375 0.62375 0.62375 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.23807 0.23807 0.23807 1.00000
  Ir3 Ir 0.76193 0.76193 0.76193 1.00000
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