Navigation

HEAS Data Platform · Materials Science Database

MgNp5U3

Alexandria ALEX

Alex-ID: agm072284474 · Space group: P1 (#1)

Basic Information

Formula
MgNp5U3
Alex-ID
agm072284474
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.71
ų
Cell a
6.2924
Å
Cell b
6.0695
Å
Cell c
7.3054
Å
α angle
115.71
°
β angle
102.49
°
γ angle
120.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp5U3
Mg
1.00 · 11.1%
Np
5.00 · 55.6%
U
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.1869
eV/atom
Corrected total energy
-98.4811
eV
Raw total energy
-98.4811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1332_spg8

Decomposition

Mg Np U

Computed at

2024-09-24 23:26:04.971183

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: agm072284474).

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 agm072284474
data_agm072284474
_cell_length_a     6.29237
_cell_length_b     6.06953
_cell_length_c     7.30545
_cell_angle_alpha  115.70703
_cell_angle_beta   102.49222
_cell_angle_gamma  120.60727
_cell_volume       178.71239
_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
  Mg1 Mg 0.49709 0.46619 0.03261 1.00000
  Np1 Np 0.24506 0.32149 0.35644 1.00000
  Np2 Np 0.63031 0.84858 0.79027 1.00000
  Np3 Np 0.96423 0.67356 0.54808 1.00000
  Np4 Np 0.98556 0.79962 0.92781 1.00000
  Np5 Np 0.66143 0.18708 0.67942 1.00000
  U1 U 0.14368 0.65250 0.27583 1.00000
  U2 U 0.52400 0.03878 0.12234 1.00000
  U3 U 0.98396 0.11539 0.55062 1.00000
Get direct link