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NpCoGe2Ru

Alexandria ALEX

Alex-ID: agm005015990 · Space group: I-4m2 (#119)

Basic Information

Formula
NpCoGe2Ru
Alex-ID
agm005015990
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
84.91
ų
Cell a
4.0703
Å
Cell b
4.0703
Å
Cell c
5.8782
Å
α angle
110.26
°
β angle
110.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCoGe2Ru
Np
1.00 · 20.0%
Co
1.00 · 20.0%
Ge
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.2790
eV/atom
Corrected total energy
-39.9702
eV
Raw total energy
-39.9702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.6628
Total magnetisation
3.9252
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Np2Co3Ge5 Np(CoGe)2 Np4Ge6Ru7 Ge3Ru2

Computed at

2022-07-04 04:25:05.858447

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: agm005015990).

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 agm005015990
data_agm005015990
_cell_length_a     4.07027
_cell_length_b     4.07027
_cell_length_c     5.87824
_cell_angle_alpha  110.25598
_cell_angle_beta   110.25598
_cell_angle_gamma  90.00000
_cell_volume       84.91356
_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
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62575 0.62575 0.25149 1.00000
  Ge2 Ge 0.37425 0.37425 0.74851 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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