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Np3Al5Mo

Alexandria ALEX

Alex-ID: agm072821765 · Space group: P1 (#1)

Basic Information

Formula
Np3Al5Mo
Alex-ID
agm072821765
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.19
ų
Cell a
5.1953
Å
Cell b
5.1046
Å
Cell c
7.2693
Å
α angle
68.98
°
β angle
80.54
°
γ angle
64.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Al5Mo
Np
3.00 · 33.3%
Al
5.00 · 55.6%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.0968
eV/atom
Corrected total energy
-69.2527
eV
Raw total energy
-69.2527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.9514
Total magnetisation
0.7523
μB

Additional Information

Prototype ID

AB3C5_1066_spg8

Decomposition

NpAl2 Al8Mo3 Np

Computed at

2024-09-23 14:33:18.587582

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: agm072821765).

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 agm072821765
data_agm072821765
_cell_length_a     5.19534
_cell_length_b     5.10457
_cell_length_c     7.26926
_cell_angle_alpha  68.98449
_cell_angle_beta   80.53954
_cell_angle_gamma  64.33016
_cell_volume       162.18719
_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 0.79370 0.79086 0.58188 1.00000
  Np2 Np 0.50998 0.03322 0.28912 1.00000
  Np3 Np 0.26064 0.68251 0.41520 1.00000
  Al1 Al 0.88233 0.38984 0.32025 1.00000
  Al2 Al 0.04017 0.15691 0.01831 1.00000
  Al3 Al 0.16880 0.10286 0.65508 1.00000
  Al4 Al 0.54625 0.67551 0.01243 1.00000
  Al5 Al 0.55616 0.25211 0.82416 1.00000
  Mo1 Mo 0.06648 0.67981 0.94532 1.00000
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