Navigation

HEAS Data Platform · Materials Science Database

NpCo3SiB

Alexandria ALEX

Alex-ID: agm005043624 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NpCo3SiB
Alex-ID
agm005043624
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
155.81
ų
Cell a
5.6610
Å
Cell b
5.1377
Å
Cell c
5.9412
Å
α angle
115.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCo3SiB
Np
2.00 · 16.7%
Co
6.00 · 50.0%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.2605
eV/atom
Corrected total energy
-95.9514
eV
Raw total energy
-95.9514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.0163
Total magnetisation
5.3003
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Np(Co3Si2)2 Np3Co29(Si2B5)2 NpCo NpCoB4

Computed at

2022-07-05 11:47:13.171960

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: agm005043624).

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 agm005043624
data_agm005043624
_cell_length_a     5.66103
_cell_length_b     5.13771
_cell_length_c     5.94123
_cell_angle_alpha  115.61852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.81176
_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 0.75000 0.27113 0.54225 1.00000
  Np2 Np 0.25000 0.72887 0.45775 1.00000
  Co1 Co 0.25000 0.16898 0.33796 1.00000
  Co2 Co 0.00000 0.24872 0.00000 1.00000
  Co3 Co 0.50000 0.75128 1.00000 1.00000
  Co4 Co 0.50000 0.24872 0.00000 1.00000
  Co5 Co 0.00000 0.75128 1.00000 1.00000
  Co6 Co 0.75000 0.83102 0.66204 1.00000
  Si1 Si 0.25000 0.37896 0.75791 1.00000
  Si2 Si 0.75000 0.62104 0.24209 1.00000
  B1 B 0.25000 0.97817 0.95634 1.00000
  B2 B 0.75000 0.02183 0.04366 1.00000
Get direct link