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Np3Co6As5

Alexandria ALEX

Alex-ID: agm017603186 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Np3Co6As5
Alex-ID
agm017603186
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
439.10
ų
Cell a
3.8843
Å
Cell b
9.5098
Å
Cell c
11.8873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Co6As5
Np
6.00 · 21.4%
Co
12.00 · 42.9%
As
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4175
eV/atom
Corrected total energy
-221.3152
eV
Raw total energy
-221.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
70.2212
Total magnetisation
20.7080
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Np3Co3As4 Np6Co20As13 Co

Computed at

2024-12-08 08:01:20

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: agm017603186).

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 agm017603186
data_agm017603186
_cell_length_a     3.88425
_cell_length_b     9.50979
_cell_length_c     11.88728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.09727
_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 0.50000 0.75610 0.16700 1.00000
  Np2 Np 0.00000 0.24390 0.66700 1.00000
  Np3 Np 0.00000 0.24390 0.33300 1.00000
  Np4 Np 0.50000 0.75306 0.50000 1.00000
  Np5 Np 0.00000 0.24694 0.00000 1.00000
  Np6 Np 0.50000 0.75610 0.83300 1.00000
  Co1 Co 0.50000 0.50058 0.33248 1.00000
  Co2 Co 0.00000 0.49942 0.16752 1.00000
  Co3 Co 0.00000 0.88824 0.31205 1.00000
  Co4 Co 0.00000 0.99745 0.50000 1.00000
  Co5 Co 0.50000 0.00255 0.00000 1.00000
  Co6 Co 0.50000 0.11176 0.18795 1.00000
  Co7 Co 0.50000 0.11176 0.81205 1.00000
  Co8 Co 0.00000 0.50380 0.50000 1.00000
  Co9 Co 0.50000 0.50058 0.66752 1.00000
  Co10 Co 0.00000 0.88824 0.68795 1.00000
  Co11 Co 0.50000 0.49620 0.00000 1.00000
  Co12 Co 0.00000 0.49942 0.83248 1.00000
  As1 As 0.50000 0.01635 0.37336 1.00000
  As2 As 0.50000 0.35991 0.16770 1.00000
  As3 As 0.50000 0.36010 0.50000 1.00000
  As4 As 0.00000 0.98365 0.12664 1.00000
  As5 As 0.00000 0.63990 0.00000 1.00000
  As6 As 0.50000 0.01635 0.62664 1.00000
  As7 As 0.00000 0.98365 0.87336 1.00000
  As8 As 0.50000 0.35991 0.83230 1.00000
  As9 As 0.00000 0.64009 0.33230 1.00000
  As10 As 0.00000 0.64009 0.66770 1.00000
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