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Mg2Np3U2

Alexandria ALEX

Alex-ID: agm009556152 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Np3U2
Alex-ID
agm009556152
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.36
ų
Cell a
3.3885
Å
Cell b
5.9116
Å
Cell c
7.8674
Å
α angle
79.16
°
β angle
94.01
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Np3U2
Mg
2.00 · 28.6%
Np
3.00 · 42.9%
U
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
0.2656
eV/atom
Corrected total energy
-62.7283
eV
Raw total energy
-62.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.9212
Total magnetisation
0.9056
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

Mg Np U

Computed at

2024-03-29 00:40:52

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: agm009556152).

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 agm009556152
data_agm009556152
_cell_length_a     3.38851
_cell_length_b     5.91157
_cell_length_c     7.86741
_cell_angle_alpha  79.15906
_cell_angle_beta   94.01054
_cell_angle_gamma  73.77171
_cell_volume       147.35641
_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 0.53428 0.86885 0.69537 1.00000
  Mg2 Mg 0.46572 0.13115 0.30463 1.00000
  Np1 Np 0.16264 0.63559 0.42693 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.83736 0.36441 0.57307 1.00000
  U1 U 0.16394 0.37662 0.87391 1.00000
  U2 U 0.83606 0.62338 0.12609 1.00000
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