Navigation

HEAS Data Platform · Materials Science Database

Np(TcGe)4

Alexandria ALEX

Alex-ID: agm003595263 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Np(TcGe)4
Alex-ID
agm003595263
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
314.79
ų
Cell a
6.2365
Å
Cell b
6.2365
Å
Cell c
8.0936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(TcGe)4
Np
2.00 · 11.1%
Tc
8.00 · 44.4%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-145.0614
eV
Raw total energy
-145.0614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2658
Total magnetisation
5.5765
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

TcGe2 TcGe Np4Tc7Ge6

Computed at

2022-04-04 20:49:33.832853

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: agm003595263).

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 agm003595263
data_agm003595263
_cell_length_a     6.23647
_cell_length_b     6.23647
_cell_length_c     8.09364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.79055
_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 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.25421 0.50000 0.87108 1.00000
  Tc2 Tc 0.74579 0.50000 0.87108 1.00000
  Tc3 Tc 0.50000 0.74579 0.12892 1.00000
  Tc4 Tc 0.50000 0.25421 0.12892 1.00000
  Tc5 Tc 0.00000 0.75421 0.37108 1.00000
  Tc6 Tc 0.00000 0.24579 0.37108 1.00000
  Tc7 Tc 0.24579 0.00000 0.62892 1.00000
  Tc8 Tc 0.75421 0.00000 0.62892 1.00000
  Ge1 Ge 0.50000 0.80052 0.82492 1.00000
  Ge2 Ge 0.50000 0.19948 0.82492 1.00000
  Ge3 Ge 0.80052 0.50000 0.17508 1.00000
  Ge4 Ge 0.19948 0.50000 0.17508 1.00000
  Ge5 Ge 0.30052 0.00000 0.32492 1.00000
  Ge6 Ge 0.69948 0.00000 0.32492 1.00000
  Ge7 Ge 0.00000 0.30052 0.67508 1.00000
  Ge8 Ge 0.00000 0.69948 0.67508 1.00000
Get direct link