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Np3(TiIr)4

Alexandria ALEX

Alex-ID: agm010036898 · Space group: P-1 (#2)

Basic Information

Formula
Np3(TiIr)4
Alex-ID
agm010036898
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.91
ų
Cell a
5.2412
Å
Cell b
5.7942
Å
Cell c
7.1020
Å
α angle
78.40
°
β angle
73.04
°
γ angle
75.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(TiIr)4
Np
3.00 · 27.3%
Ti
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
-0.3555
eV/atom
Corrected total energy
-109.7567
eV
Raw total energy
-109.7567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.4936
Total magnetisation
10.6865
μB

Additional Information

Prototype ID

A3B4C4_183_spg2

Decomposition

TiIr Np

Computed at

2024-04-06 15:03:45

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: agm010036898).

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 agm010036898
data_agm010036898
_cell_length_a     5.24117
_cell_length_b     5.79417
_cell_length_c     7.10205
_cell_angle_alpha  78.39880
_cell_angle_beta   73.04126
_cell_angle_gamma  75.63643
_cell_volume       197.91119
_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
  Np1 Np 0.90364 0.88524 0.20915 1.00000
  Np2 Np 0.09636 0.11476 0.79085 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.54499 0.56852 0.67886 1.00000
  Ti2 Ti 0.32767 0.96406 0.37269 1.00000
  Ti3 Ti 0.45501 0.43148 0.32114 1.00000
  Ti4 Ti 0.67233 0.03594 0.62731 1.00000
  Ir1 Ir 0.93562 0.34918 0.40165 1.00000
  Ir2 Ir 0.06438 0.65082 0.59835 1.00000
  Ir3 Ir 0.47968 0.76597 0.01025 1.00000
  Ir4 Ir 0.52032 0.23403 0.98975 1.00000
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