Navigation

HEAS Data Platform · Materials Science Database

Np3Tc3Sn8

Alexandria ALEX

Alex-ID: agm008297796 · Space group: Immm (#71)

Basic Information

Formula
Np3Tc3Sn8
Alex-ID
agm008297796
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.77
ų
Cell a
8.6671
Å
Cell b
8.6671
Å
Cell c
8.6671
Å
α angle
148.32
°
β angle
98.73
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Tc3Sn8
Np
3.00 · 21.4%
Tc
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
0.1242
eV/atom
Corrected total energy
-100.2035
eV
Raw total energy
-100.2035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
30.6578
Total magnetisation
11.1602
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Np2Sn Tc NpSn3

Computed at

2024-03-08 10:03:25.669893

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: agm008297796).

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 agm008297796
data_agm008297796
_cell_length_a     8.66714
_cell_length_b     8.66714
_cell_length_c     8.66714
_cell_angle_alpha  148.32297
_cell_angle_beta   98.73267
_cell_angle_gamma  89.83693
_cell_volume       327.76639
_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 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.80543 0.80543 0.00000 1.00000
  Np3 Np 0.19457 0.19457 0.00000 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.12578 0.00000 0.12578 1.00000
  Tc3 Tc 0.87422 0.00000 0.87422 1.00000
  Sn1 Sn 0.93276 0.62996 0.30279 1.00000
  Sn2 Sn 0.06724 0.37004 0.69721 1.00000
  Sn3 Sn 0.32717 0.62996 0.69721 1.00000
  Sn4 Sn 0.67283 0.37004 0.30279 1.00000
  Sn5 Sn 0.22829 0.86619 0.36210 1.00000
  Sn6 Sn 0.77171 0.13381 0.63790 1.00000
  Sn7 Sn 0.50409 0.86619 0.63790 1.00000
  Sn8 Sn 0.49591 0.13381 0.36210 1.00000
Get direct link