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Zr3NpCo8

Alexandria ALEX

Alex-ID: agm005992679 · Space group: R3m (#160)

Basic Information

Formula
Zr3NpCo8
Alex-ID
agm005992679
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
167.07
ų
Cell a
4.9083
Å
Cell b
4.9083
Å
Cell c
8.4944
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3NpCo8
Zr
3.00 · 25.0%
Np
1.00 · 8.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-98.2050
eV
Raw total energy
-98.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
19.0748
Total magnetisation
0.7091
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Zr6Co23 ZrCo2 NpCo

Computed at

2023-09-08 00:06:44.520332

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: agm005992679).

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 agm005992679
data_agm005992679
_cell_length_a     4.90826
_cell_length_b     4.90826
_cell_length_c     8.49439
_cell_angle_alpha  73.20718
_cell_angle_beta   73.20718
_cell_angle_gamma  60.00000
_cell_volume       167.06970
_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
  Zr1 Zr 0.37509 0.37509 0.87472 1.00000
  Zr2 Zr 0.00063 0.00063 0.99811 1.00000
  Zr3 Zr 0.50015 0.50015 0.49954 1.00000
  Np1 Np 0.87486 0.87486 0.37543 1.00000
  Co1 Co 0.93800 0.43783 0.18634 1.00000
  Co2 Co 0.43677 0.93696 0.68930 1.00000
  Co3 Co 0.43783 0.43783 0.18634 1.00000
  Co4 Co 0.93696 0.93696 0.68930 1.00000
  Co5 Co 0.18741 0.18741 0.43777 1.00000
  Co6 Co 0.68750 0.68750 0.93751 1.00000
  Co7 Co 0.43783 0.93800 0.18634 1.00000
  Co8 Co 0.93696 0.43677 0.68930 1.00000
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