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Np2Co2Si5Pd

Alexandria ALEX

Alex-ID: agm040494969 · Space group: C2/c (#15)

Basic Information

Formula
Np2Co2Si5Pd
Alex-ID
agm040494969
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.79
ų
Cell a
8.0488
Å
Cell b
8.0488
Å
Cell c
5.5902
Å
α angle
68.91
°
β angle
68.91
°
γ angle
91.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Co2Si5Pd
Np
4.00 · 20.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.5031
eV/atom
Corrected total energy
-154.9363
eV
Raw total energy
-154.9363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
39.0545
Total magnetisation
15.2612
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

NpSi2Pd Np2Co3Si5 CoSi

Computed at

2024-10-02 05:53:04.442859

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: agm040494969).

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 agm040494969
data_agm040494969
_cell_length_a     8.04879
_cell_length_b     8.04879
_cell_length_c     5.59017
_cell_angle_alpha  68.91213
_cell_angle_beta   68.91213
_cell_angle_gamma  91.83960
_cell_volume       309.79000
_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 0.40299 0.13250 0.23333 1.00000
  Np2 Np 0.86750 0.59701 0.26667 1.00000
  Np3 Np 0.59701 0.86750 0.76667 1.00000
  Np4 Np 0.13250 0.40299 0.73333 1.00000
  Co1 Co 0.45838 0.73153 0.43753 1.00000
  Co2 Co 0.26847 0.54162 0.06247 1.00000
  Co3 Co 0.54162 0.26847 0.56247 1.00000
  Co4 Co 0.73153 0.45838 0.93753 1.00000
  Si1 Si 0.71729 0.93778 0.16672 1.00000
  Si2 Si 0.06222 0.28271 0.33328 1.00000
  Si3 Si 0.28271 0.06222 0.83328 1.00000
  Si4 Si 0.93778 0.71729 0.66672 1.00000
  Si5 Si 0.51425 0.48575 0.75000 1.00000
  Si6 Si 0.48575 0.51425 0.25000 1.00000
  Si7 Si 0.21826 0.78174 0.75000 1.00000
  Si8 Si 0.78174 0.21826 0.25000 1.00000
  Si9 Si 0.76355 0.23645 0.75000 1.00000
  Si10 Si 0.23645 0.76355 0.25000 1.00000
  Pd1 Pd 0.00036 0.99964 0.75000 1.00000
  Pd2 Pd 0.99964 0.00036 0.25000 1.00000
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