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NpCoH6Au

Alexandria ALEX

Alex-ID: agm006995589 · Space group: P3 (#143)

Basic Information

Formula
NpCoH6Au
Alex-ID
agm006995589
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
75.23
ų
Cell a
4.5840
Å
Cell b
4.5840
Å
Cell c
4.1340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCoH6Au
Np
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-43.7047
eV
Raw total energy
-43.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
10.9524
Total magnetisation
3.9194
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NpCoH6 Au

Computed at

2024-01-27 23:01:53.432605

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: agm006995589).

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 agm006995589
data_agm006995589
_cell_length_a     4.58399
_cell_length_b     4.58399
_cell_length_c     4.13396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       75.22888
_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 0.66667 0.33333 0.84359 1.00000
  Co1 Co 0.00000 0.00000 0.53110 1.00000
  H1 H 0.76665 0.11492 0.33866 1.00000
  H2 H 0.15589 0.85470 0.78274 1.00000
  H3 H 0.14530 0.30118 0.78274 1.00000
  H4 H 0.69882 0.84411 0.78274 1.00000
  H5 H 0.34827 0.23335 0.33866 1.00000
  H6 H 0.88508 0.65173 0.33866 1.00000
  Au1 Au 0.33333 0.66667 0.26083 1.00000
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