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NpBe3Fe

Alexandria ALEX

Alex-ID: agm094334704 · Space group: Pm-3m (#221)

Basic Information

Formula
NpBe3Fe
Alex-ID
agm094334704
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
67.77
ų
Cell a
4.0770
Å
Cell b
4.0770
Å
Cell c
4.0770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBe3Fe
Np
1.00 · 20.0%
Be
3.00 · 60.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5334
eV/atom
Formation energy
0.3456
eV/atom
Corrected total energy
-30.8542
eV
Raw total energy
-30.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
13.1435
Total magnetisation
3.5349
μB

Additional Information

Prototype ID

ABC3_10132_spg1

Decomposition

NpBe13 Be2Fe Np

Computed at

2025-04-06 15:30:39

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: agm094334704).

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 agm094334704
data_agm094334704
_cell_length_a     4.07702
_cell_length_b     4.07702
_cell_length_c     4.07702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.76872
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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