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Np6Ge8Mo

Alexandria ALEX

Alex-ID: agm072456902 · Space group: P-1 (#2)

Basic Information

Formula
Np6Ge8Mo
Alex-ID
agm072456902
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.31
ų
Cell a
7.0189
Å
Cell b
7.0654
Å
Cell c
6.8068
Å
α angle
72.66
°
β angle
74.80
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Ge8Mo
Np
6.00 · 40.0%
Ge
8.00 · 53.3%
Mo
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-126.4377
eV
Raw total energy
-126.4377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.6224
Total magnetisation
-0.4148
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Np2Ge4Mo3 NpGe3 Np2Ge

Computed at

2024-10-06 12:41:55.485573

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: agm072456902).

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 agm072456902
data_agm072456902
_cell_length_a     7.01888
_cell_length_b     7.06535
_cell_length_c     6.80677
_cell_angle_alpha  72.66109
_cell_angle_beta   74.80262
_cell_angle_gamma  62.75599
_cell_volume       283.30924
_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 0.62995 0.77427 0.22684 1.00000
  Np2 Np 0.55892 0.15667 0.06700 1.00000
  Np3 Np 0.90848 0.04122 0.85664 1.00000
  Np4 Np 0.37005 0.22573 0.77316 1.00000
  Np5 Np 0.44108 0.84333 0.93300 1.00000
  Np6 Np 0.09152 0.95878 0.14336 1.00000
  Ge1 Ge 0.82351 0.28518 0.38729 1.00000
  Ge2 Ge 0.17649 0.71482 0.61271 1.00000
  Ge3 Ge 0.60422 0.50392 0.69200 1.00000
  Ge4 Ge 0.11931 0.55057 0.07647 1.00000
  Ge5 Ge 0.25696 0.07449 0.47503 1.00000
  Ge6 Ge 0.39578 0.49608 0.30800 1.00000
  Ge7 Ge 0.88069 0.44943 0.92353 1.00000
  Ge8 Ge 0.74304 0.92551 0.52497 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
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