Navigation

HEAS Data Platform · Materials Science Database

UTa2(MoN2)3

Alexandria ALEX

Alex-ID: agm047338151 · Space group: C2/m (#12)

Basic Information

Formula
UTa2(MoN2)3
Alex-ID
agm047338151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.66
ų
Cell a
5.5458
Å
Cell b
5.5458
Å
Cell c
5.0346
Å
α angle
79.33
°
β angle
79.33
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTa2(MoN2)3
U
1.00 · 8.3%
Ta
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
-0.8007
eV/atom
Corrected total energy
-124.8099
eV
Raw total energy
-124.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.6935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TaN Mo2N U4N7 MoN

Computed at

2024-08-14 20:22:45.329744

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: agm047338151).

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 agm047338151
data_agm047338151
_cell_length_a     5.54582
_cell_length_b     5.54582
_cell_length_c     5.03457
_cell_angle_alpha  79.32883
_cell_angle_beta   79.32883
_cell_angle_gamma  114.28807
_cell_volume       132.66325
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.65819 0.34181 0.00000 1.00000
  Ta2 Ta 0.34181 0.65819 0.00000 1.00000
  Mo1 Mo 0.82217 0.17783 0.50000 1.00000
  Mo2 Mo 0.17783 0.82217 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.57830 0.91975 0.25142 1.00000
  N2 N 0.74901 0.74901 0.73733 1.00000
  N3 N 0.42170 0.08025 0.74858 1.00000
  N4 N 0.91975 0.57830 0.25142 1.00000
  N5 N 0.25099 0.25099 0.26267 1.00000
  N6 N 0.08025 0.42170 0.74858 1.00000
Get direct link