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Np3(CoGe2)2

Alexandria ALEX

Alex-ID: agm005659052 · Space group: C2/m (#12)

Basic Information

Formula
Np3(CoGe2)2
Alex-ID
agm005659052
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.42
ų
Cell a
4.1619
Å
Cell b
5.5545
Å
Cell c
7.6967
Å
α angle
94.32
°
β angle
90.00
°
γ angle
112.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(CoGe2)2
Np
3.00 · 33.3%
Co
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-73.4500
eV
Raw total energy
-73.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.4836
Total magnetisation
10.5477
μB

Additional Information

Prototype ID

A2B3C4_506_spg12

Decomposition

NpCoGe Np2Co3Ge5 Np2Ge

Computed at

2023-06-26 21:41:38.358617

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: agm005659052).

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 agm005659052
data_agm005659052
_cell_length_a     4.16187
_cell_length_b     5.55453
_cell_length_c     7.69668
_cell_angle_alpha  94.31815
_cell_angle_beta   90.00000
_cell_angle_gamma  112.00190
_cell_volume       164.42279
_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 0.60492 0.20983 0.71330 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.39508 0.79017 0.28670 1.00000
  Co1 Co 0.70630 0.41261 0.40984 1.00000
  Co2 Co 0.29370 0.58739 0.59016 1.00000
  Ge1 Ge 0.70971 0.41943 0.09580 1.00000
  Ge2 Ge 0.29029 0.58057 0.90420 1.00000
  Ge3 Ge 0.90413 0.80826 0.60730 1.00000
  Ge4 Ge 0.09587 0.19174 0.39270 1.00000
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