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Np3TcBi5

Alexandria ALEX

Alex-ID: agm072493553 · Space group: P1 (#1)

Basic Information

Formula
Np3TcBi5
Alex-ID
agm072493553
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.82
ų
Cell a
6.3554
Å
Cell b
6.5281
Å
Cell c
6.6023
Å
α angle
107.88
°
β angle
82.44
°
γ angle
88.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3TcBi5
Np
3.00 · 33.3%
Tc
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2776
eV/atom
Formation energy
0.2018
eV/atom
Corrected total energy
-66.7765
eV
Raw total energy
-66.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
32.2005
Total magnetisation
3.6944
μB

Additional Information

Prototype ID

AB3C5_1250_spg8

Decomposition

Bi Tc Np2Bi

Computed at

2024-09-25 03:21:30.914308

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: agm072493553).

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 agm072493553
data_agm072493553
_cell_length_a     6.35540
_cell_length_b     6.52809
_cell_length_c     6.60228
_cell_angle_alpha  107.88054
_cell_angle_beta   82.44244
_cell_angle_gamma  88.62284
_cell_volume       257.82115
_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 0.24390 0.96086 0.45636 1.00000
  Np2 Np 0.47693 0.93530 0.92064 1.00000
  Np3 Np 0.80979 0.36993 0.41490 1.00000
  Tc1 Tc 0.09752 0.05761 0.13509 1.00000
  Bi1 Bi 0.41625 0.40141 0.78950 1.00000
  Bi2 Bi 0.98309 0.73762 0.78531 1.00000
  Bi3 Bi 0.33048 0.42195 0.29559 1.00000
  Bi4 Bi 0.75245 0.84319 0.32393 1.00000
  Bi5 Bi 0.88960 0.27211 0.87868 1.00000
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