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TbNp5Ir3

Alexandria ALEX

Alex-ID: agm072801355 · Space group: P1 (#1)

Basic Information

Formula
TbNp5Ir3
Alex-ID
agm072801355
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.37
ų
Cell a
5.9349
Å
Cell b
5.2891
Å
Cell c
6.0701
Å
α angle
95.66
°
β angle
110.72
°
γ angle
95.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNp5Ir3
Tb
1.00 · 11.1%
Np
5.00 · 55.6%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-98.0852
eV
Raw total energy
-98.0852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
17.0238
Total magnetisation
1.2357
μB

Additional Information

Prototype ID

AB3C5_1125_spg1

Decomposition

NpIr Np TbIr2

Computed at

2024-09-24 23:43:26.568871

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: agm072801355).

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 agm072801355
data_agm072801355
_cell_length_a     5.93492
_cell_length_b     5.28913
_cell_length_c     6.07011
_cell_angle_alpha  95.65537
_cell_angle_beta   110.71626
_cell_angle_gamma  95.96844
_cell_volume       175.37252
_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
  Tb1 Tb 0.58198 0.99692 0.67109 1.00000
  Np1 Np 0.80588 0.41852 0.37860 1.00000
  Np2 Np 0.07344 0.52165 0.81803 1.00000
  Np3 Np 0.22609 0.46742 0.36634 1.00000
  Np4 Np 0.30292 0.19618 0.05348 1.00000
  Np5 Np 0.05597 0.84027 0.14522 1.00000
  Ir1 Ir 0.58094 0.51038 0.79872 1.00000
  Ir2 Ir 0.04541 0.98177 0.58097 1.00000
  Ir3 Ir 0.57987 0.81513 0.17967 1.00000
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