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Np2GaCo2

Alexandria ALEX

Alex-ID: agm002369801 · Space group: R-3m (#166)

Basic Information

Formula
Np2GaCo2
Alex-ID
agm002369801
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
74.58
ų
Cell a
4.2091
Å
Cell b
5.4348
Å
Cell c
4.2065
Å
α angle
67.25
°
β angle
60.02
°
γ angle
67.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GaCo2
Np
2.00 · 40.0%
Co
2.00 · 40.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-43.6078
eV
Raw total energy
-43.6078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.8614
Total magnetisation
0.6863
μB

Additional Information

Prototype ID

AB2C2_9_spg166

Decomposition

NpGa5Co NpCo

Computed at

2019-04-20 00:25:37

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: agm002369801).

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 agm002369801
data_agm002369801
_cell_length_a     4.20915
_cell_length_b     5.43482
_cell_length_c     4.20645
_cell_angle_alpha  67.25090
_cell_angle_beta   60.01923
_cell_angle_gamma  67.25853
_cell_volume       74.58139
_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 0.80216 0.59421 0.80162 1.00000
  Np2 Np 0.19784 0.40579 0.19838 1.00000
  Co1 Co 0.59542 0.21043 0.59715 1.00000
  Co2 Co 0.40458 0.78957 0.40285 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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