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NpFe4Mo

Alexandria ALEX

Alex-ID: agm005887635 · Space group: P-3m1 (#164)

Basic Information

Formula
NpFe4Mo
Alex-ID
agm005887635
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
159.45
ų
Cell a
4.7279
Å
Cell b
4.7279
Å
Cell c
8.2370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFe4Mo
Np
2.00 · 16.7%
Fe
8.00 · 66.7%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-114.7730
eV
Raw total energy
-114.7730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4090
Total magnetisation
-3.9785
μB

Additional Information

Prototype ID

ABC4_161_spg164

Decomposition

Fe2Mo NpFe Fe

Computed at

2023-07-28 05:23:35.550783

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: agm005887635).

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 agm005887635
data_agm005887635
_cell_length_a     4.72786
_cell_length_b     4.72785
_cell_length_c     8.23700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.45133
_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 0.33333 0.66667 0.44113 1.00000
  Np2 Np 0.66667 0.33333 0.55887 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.83328 0.16672 0.23492 1.00000
  Fe4 Fe 0.83328 0.66655 0.23492 1.00000
  Fe5 Fe 0.33345 0.16672 0.23492 1.00000
  Fe6 Fe 0.16672 0.83328 0.76508 1.00000
  Fe7 Fe 0.16672 0.33345 0.76508 1.00000
  Fe8 Fe 0.66655 0.83328 0.76508 1.00000
  Mo1 Mo 0.66667 0.33333 0.95100 1.00000
  Mo2 Mo 0.33333 0.66667 0.04900 1.00000
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