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Np(TcGe)3

Alexandria ALEX

Alex-ID: agm005403211 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Np(TcGe)3
Alex-ID
agm005403211
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
310.68
ų
Cell a
6.7728
Å
Cell b
6.7728
Å
Cell c
6.7728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(TcGe)3
Np
2.00 · 14.3%
Ge
6.00 · 42.9%
Tc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.8933
eV/atom
Formation energy
0.6408
eV/atom
Corrected total energy
-106.8104
eV
Raw total energy
-106.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8025
Total magnetisation
3.5829
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

TcGe2 TcGe Np4Tc7Ge6

Computed at

2022-10-04 04:21:49

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: agm005403211).

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 agm005403211
data_agm005403211
_cell_length_a     6.77283
_cell_length_b     6.77283
_cell_length_c     6.77283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.67807
_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 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.75000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.75000 1.00000
  Ge4 Ge 0.75000 0.50000 0.00000 1.00000
  Ge5 Ge 0.50000 0.00000 0.25000 1.00000
  Ge6 Ge 0.25000 0.50000 0.00000 1.00000
  Tc1 Tc 0.25000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.25000 1.00000
  Tc3 Tc 0.50000 0.75000 0.00000 1.00000
  Tc4 Tc 0.75000 0.00000 0.50000 1.00000
  Tc5 Tc 0.00000 0.50000 0.75000 1.00000
  Tc6 Tc 0.50000 0.25000 0.00000 1.00000
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