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Np3Tc2Ir7

Alexandria ALEX

Alex-ID: agm101463282 · Space group: R-3m (#166)

Basic Information

Formula
Np3Tc2Ir7
Alex-ID
agm101463282
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.59
ų
Cell a
9.3323
Å
Cell b
9.3323
Å
Cell c
9.3323
Å
α angle
32.75
°
β angle
32.75
°
γ angle
32.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Tc2Ir7
Np
3.00 · 25.0%
Tc
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.2554
eV/atom
Corrected total energy
-124.6461
eV
Raw total energy
-124.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7022
Total magnetisation
9.1278
μB

Additional Information

Prototype ID

A2B3C7_319_spg12

Decomposition

NpIr2 Tc3Ir TcIr

Computed at

2025-05-17 15:14:19

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: agm101463282).

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 agm101463282
data_agm101463282
_cell_length_a     9.33226
_cell_length_b     9.33226
_cell_length_c     9.33226
_cell_angle_alpha  32.75031
_cell_angle_beta   32.75031
_cell_angle_gamma  32.75031
_cell_volume       211.58973
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.85984 0.85984 0.85984 1.00000
  Np3 Np 0.14016 0.14016 0.14016 1.00000
  Tc1 Tc 0.66621 0.66621 0.66621 1.00000
  Tc2 Tc 0.33379 0.33379 0.33379 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.41650 0.41650 0.91819 1.00000
  Ir3 Ir 0.91819 0.41650 0.41650 1.00000
  Ir4 Ir 0.41650 0.91819 0.41650 1.00000
  Ir5 Ir 0.58350 0.58350 0.08181 1.00000
  Ir6 Ir 0.58350 0.08181 0.58350 1.00000
  Ir7 Ir 0.08181 0.58350 0.58350 1.00000
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