Navigation

HEAS Data Platform · Materials Science Database

Np3(CoGe)4

Alexandria ALEX

Alex-ID: agm005705796 · Space group: Amm2 (#38)

Basic Information

Formula
Np3(CoGe)4
Alex-ID
agm005705796
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
182.99
ų
Cell a
3.9652
Å
Cell b
6.2733
Å
Cell c
7.7545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(CoGe)4
Np
3.00 · 27.3%
Co
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.1690
eV/atom
Corrected total energy
-87.6463
eV
Raw total energy
-87.6463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.2631
Total magnetisation
6.4106
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

NpCoGe Np(CoGe)2

Computed at

2023-07-02 00:36:31.204678

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: agm005705796).

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 agm005705796
data_agm005705796
_cell_length_a     3.96516
_cell_length_b     6.27328
_cell_length_c     7.75454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43367
_cell_volume       182.99371
_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 0.40041 0.80081 0.23869 1.00000
  Np2 Np 0.40041 0.80081 0.76131 1.00000
  Np3 Np 0.26334 0.52636 0.00000 1.00000
  Co1 Co 0.57162 0.14328 0.50000 1.00000
  Co2 Co 0.60401 0.20803 0.00000 1.00000
  Co3 Co 0.09409 0.18826 0.74267 1.00000
  Co4 Co 0.09409 0.18826 0.25733 1.00000
  Ge1 Ge 0.70897 0.41792 0.72396 1.00000
  Ge2 Ge 0.70897 0.41792 0.27604 1.00000
  Ge3 Ge 0.96450 0.92916 0.50000 1.00000
  Ge4 Ge 0.98808 0.97618 0.00000 1.00000
Get direct link