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Np3Ga2Fe7

Alexandria ALEX

Alex-ID: agm024703622 · Space group: R-3m (#166)

Basic Information

Formula
Np3Ga2Fe7
Alex-ID
agm024703622
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.08
ų
Cell a
8.4656
Å
Cell b
8.4656
Å
Cell c
8.4656
Å
α angle
35.20
°
β angle
35.20
°
γ angle
35.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ga2Fe7
Np
3.00 · 25.0%
Ga
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-104.3554
eV
Raw total energy
-104.3554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
25.1364
Total magnetisation
0.6265
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

NpGa2Fe GaFe3 NpFe

Computed at

2025-05-16 04:38:02

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: agm024703622).

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 agm024703622
data_agm024703622
_cell_length_a     8.46564
_cell_length_b     8.46564
_cell_length_c     8.46564
_cell_angle_alpha  35.20249
_cell_angle_beta   35.20249
_cell_angle_gamma  35.20249
_cell_volume       180.08342
_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
  Np2 Np 0.13423 0.13423 0.13423 1.00000
  Np3 Np 0.86577 0.86577 0.86577 1.00000
  Ga1 Ga 0.33315 0.33315 0.33315 1.00000
  Ga2 Ga 0.66685 0.66685 0.66685 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08393 0.58486 0.58486 1.00000
  Fe3 Fe 0.58486 0.58486 0.08393 1.00000
  Fe4 Fe 0.58486 0.08393 0.58486 1.00000
  Fe5 Fe 0.91607 0.41514 0.41514 1.00000
  Fe6 Fe 0.41514 0.91607 0.41514 1.00000
  Fe7 Fe 0.41514 0.41514 0.91607 1.00000
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