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ThNpGe6

Alexandria ALEX

Alex-ID: agm069417331 · Space group: P4/mmm (#123)

Basic Information

Formula
ThNpGe6
Alex-ID
agm069417331
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.90
ų
Cell a
4.3282
Å
Cell b
4.3282
Å
Cell c
8.5892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNpGe6
Th
1.00 · 12.5%
Np
1.00 · 12.5%
Ge
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-50.8587
eV
Raw total energy
-50.8587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5402
Total magnetisation
3.5730
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

ThGe2 Th(NpGe4)3 Ge

Computed at

2024-10-26 19:14:58.044408

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: agm069417331).

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 agm069417331
data_agm069417331
_cell_length_a     4.32816
_cell_length_b     4.32816
_cell_length_c     8.58920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.90123
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.24057 1.00000
  Ge4 Ge 0.50000 0.00000 0.75943 1.00000
  Ge5 Ge 0.00000 0.50000 0.24057 1.00000
  Ge6 Ge 0.00000 0.50000 0.75943 1.00000
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