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NpFeCo

Alexandria ALEX

Alex-ID: agm005692072 · Space group: Imma (#74)

Basic Information

Formula
NpFeCo
Alex-ID
agm005692072
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
85.59
ų
Cell a
4.9311
Å
Cell b
4.9311
Å
Cell c
4.9311
Å
α angle
91.12
°
β angle
119.54
°
γ angle
119.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFeCo
Np
2.00 · 33.3%
Fe
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-57.2597
eV
Raw total energy
-57.2597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.9215
Total magnetisation
2.4631
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Fe NpCo

Computed at

2023-06-17 07:36:45.669963

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: agm005692072).

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 agm005692072
data_agm005692072
_cell_length_a     4.93109
_cell_length_b     4.93109
_cell_length_c     4.93109
_cell_angle_alpha  91.11611
_cell_angle_beta   119.53708
_cell_angle_gamma  119.17868
_cell_volume       85.58826
_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 0.25000 0.12778 0.87778 1.00000
  Np2 Np 0.75000 0.87222 0.12222 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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