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NpCo2Re3

Alexandria ALEX

Alex-ID: agm034600136 · Space group: P6/mmm (#191)

Basic Information

Formula
NpCo2Re3
Alex-ID
agm034600136
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
97.29
ų
Cell a
5.1240
Å
Cell b
5.1240
Å
Cell c
4.2790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCo2Re3
Np
1.00 · 16.7%
Co
2.00 · 33.3%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3351
eV/atom
Formation energy
0.2320
eV/atom
Corrected total energy
-63.1408
eV
Raw total energy
-63.1408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0771
Total magnetisation
-1.0173
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

CoRe3 NpCo

Computed at

2025-04-13 18:49:41

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: agm034600136).

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 agm034600136
data_agm034600136
_cell_length_a     5.12396
_cell_length_b     5.12396
_cell_length_c     4.27900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       97.29375
_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 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.00000 0.50000 0.50000 1.00000
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