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Np3(CoSn)4

Alexandria ALEX

Alex-ID: agm010052693 · Space group: C2/m (#12)

Basic Information

Formula
Np3(CoSn)4
Alex-ID
agm010052693
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.65
ų
Cell a
3.5265
Å
Cell b
7.3584
Å
Cell c
9.0317
Å
α angle
105.66
°
β angle
90.03
°
γ angle
103.77
°

Composition

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

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-82.9554
eV
Raw total energy
-82.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.3598
Total magnetisation
8.8352
μB

Additional Information

Prototype ID

A3B4C4_380_spg71

Decomposition

CoSn NpCo NpSn3

Computed at

2024-03-25 00:14:37.523647

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: agm010052693).

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 agm010052693
data_agm010052693
_cell_length_a     3.52648
_cell_length_b     7.35841
_cell_length_c     9.03167
_cell_angle_alpha  105.66387
_cell_angle_beta   90.03085
_cell_angle_gamma  103.77238
_cell_volume       218.64658
_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 0.85154 0.70339 0.00661 1.00000
  Np2 Np 0.14846 0.29661 0.99339 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.64820 0.29588 0.78900 1.00000
  Co2 Co 0.37194 0.74486 0.50327 1.00000
  Co3 Co 0.35180 0.70412 0.21100 1.00000
  Co4 Co 0.62806 0.25514 0.49673 1.00000
  Sn1 Sn 0.75492 0.50933 0.32310 1.00000
  Sn2 Sn 0.24508 0.49067 0.67690 1.00000
  Sn3 Sn 0.53431 0.06943 0.20386 1.00000
  Sn4 Sn 0.46569 0.93057 0.79614 1.00000
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