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NpCo5As6

Alexandria ALEX

Alex-ID: agm003677547 · Space group: C2/m (#12)

Basic Information

Formula
NpCo5As6
Alex-ID
agm003677547
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.73
ų
Cell a
6.8013
Å
Cell b
5.4965
Å
Cell c
5.8199
Å
α angle
61.82
°
β angle
80.52
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCo5As6
Np
1.00 · 8.3%
Co
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
-0.1264
eV/atom
Corrected total energy
-77.9736
eV
Raw total energy
-77.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.0512
Total magnetisation
2.7601
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Np(CoAs)2 CoAs CoAs2

Computed at

2022-04-09 20:23:59.624491

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: agm003677547).

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 agm003677547
data_agm003677547
_cell_length_a     6.80128
_cell_length_b     5.49647
_cell_length_c     5.81986
_cell_angle_alpha  61.82171
_cell_angle_beta   80.51691
_cell_angle_gamma  69.57994
_cell_volume       179.72740
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.12525 0.74949 1.00000
  Co2 Co 0.00000 0.30705 0.38589 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 1.00000 0.69295 0.61411 1.00000
  Co5 Co 0.50000 0.87475 0.25051 1.00000
  As1 As 0.70109 0.07852 0.38985 1.00000
  As2 As 0.29891 0.53163 0.38985 1.00000
  As3 As 0.22792 0.33584 0.00000 1.00000
  As4 As 0.77208 0.66416 1.00000 1.00000
  As5 As 0.70109 0.46837 0.61015 1.00000
  As6 As 0.29891 0.92148 0.61015 1.00000
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