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NaU2MoN4

Alexandria ALEX

Alex-ID: agm026029645 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NaU2MoN4
Alex-ID
agm026029645
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.76
ų
Cell a
5.6122
Å
Cell b
5.6122
Å
Cell c
4.6954
Å
α angle
65.27
°
β angle
65.27
°
γ angle
49.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaU2MoN4
Na
1.00 · 12.5%
U
2.00 · 25.0%
Mo
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-1.0993
eV/atom
Corrected total energy
-75.3307
eV
Raw total energy
-75.3307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
4.9409
Total magnetisation
0.7826
μB

Additional Information

Prototype ID

ABC2D4_536_spg42

Decomposition

Na3MoN3 U4N7 Na Mo

Computed at

2024-10-22 02:29:22.236575

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: agm026029645).

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 agm026029645
data_agm026029645
_cell_length_a     5.61215
_cell_length_b     5.61224
_cell_length_c     4.69544
_cell_angle_alpha  65.27014
_cell_angle_beta   65.27213
_cell_angle_gamma  49.45773
_cell_volume       99.75759
_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
  Na1 Na 0.43717 0.56283 0.56283 1.00000
  U1 U 0.18713 0.31287 0.31287 1.00000
  U2 U 0.68713 0.81287 0.81287 1.00000
  Mo1 Mo 0.93741 0.06259 0.06259 1.00000
  N1 N 0.93718 0.06282 0.56302 1.00000
  N2 N 0.43698 0.56302 0.06282 1.00000
  N3 N 0.17787 0.30355 0.82213 1.00000
  N4 N 0.69645 0.82213 0.30355 1.00000
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