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Mg2UN3

Alexandria ALEX

Alex-ID: agm005691283 · Space group: R-3c (#167)

Basic Information

Formula
Mg2UN3
Alex-ID
agm005691283
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
145.69
ų
Cell a
5.4982
Å
Cell b
5.4982
Å
Cell c
6.4066
Å
α angle
64.59
°
β angle
64.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2UN3
Mg
4.00 · 33.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-1.1706
eV/atom
Corrected total energy
-90.7168
eV
Raw total energy
-90.7168
eV

Electronic Structure

Indirect band gap
0.1693
eV
Direct band gap
0.1796
eV
DOS at Fermi level
2.6037
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Mg3UN4 UN

Computed at

2023-08-23 20:56:21.656093

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: agm005691283).

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 agm005691283
data_agm005691283
_cell_length_a     5.49818
_cell_length_b     5.49818
_cell_length_c     6.40662
_cell_angle_alpha  64.58946
_cell_angle_beta   64.58947
_cell_angle_gamma  60.00000
_cell_volume       145.68889
_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 0.17262 0.17262 0.48213 1.00000
  Mg2 Mg 0.32738 0.32738 0.01787 1.00000
  Mg3 Mg 0.82738 0.82738 0.51787 1.00000
  Mg4 Mg 0.67262 0.67262 0.98213 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.91092 0.58908 0.25000 1.00000
  N2 N 0.25000 0.91092 0.25000 1.00000
  N3 N 0.75000 0.08908 0.75000 1.00000
  N4 N 0.41092 0.75000 0.75000 1.00000
  N5 N 0.08908 0.41092 0.75000 1.00000
  N6 N 0.58908 0.25000 0.25000 1.00000
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