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NpGaCo2

Alexandria ALEX

Alex-ID: agm005774663 · Space group: P2_1/m (#11)

Basic Information

Formula
NpGaCo2
Alex-ID
agm005774663
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
121.53
ų
Cell a
4.6081
Å
Cell b
4.2325
Å
Cell c
6.4170
Å
α angle
90.01
°
β angle
103.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGaCo2
Np
2.00 · 25.0%
Ga
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.1421
eV/atom
Corrected total energy
-61.5718
eV
Raw total energy
-61.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.6959
Total magnetisation
4.3398
μB

Additional Information

Prototype ID

ABC2_525_spg11

Decomposition

GaCo NpCo

Computed at

2023-07-11 22:50:17.440101

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: agm005774663).

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 agm005774663
data_agm005774663
_cell_length_a     4.60811
_cell_length_b     4.23254
_cell_length_c     6.41701
_cell_angle_alpha  90.00518
_cell_angle_beta   103.82581
_cell_angle_gamma  89.99886
_cell_volume       121.53117
_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 0.81509 0.24999 0.78219 1.00000
  Np2 Np 0.18491 0.75001 0.21781 1.00000
  Ga1 Ga 0.28794 0.74993 0.71336 1.00000
  Ga2 Ga 0.71206 0.25007 0.28664 1.00000
  Co1 Co 0.30545 0.24989 0.51207 1.00000
  Co2 Co 0.69455 0.75011 0.48793 1.00000
  Co3 Co 0.33538 0.24998 0.92900 1.00000
  Co4 Co 0.66462 0.75002 0.07100 1.00000
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