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UTa3(MnN3)2

Alexandria ALEX

Alex-ID: agm026280982 · Space group: C2/m (#12)

Basic Information

Formula
UTa3(MnN3)2
Alex-ID
agm026280982
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.36
ų
Cell a
7.0696
Å
Cell b
7.0696
Å
Cell c
6.5148
Å
α angle
75.11
°
β angle
75.11
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTa3(MnN3)2
U
1.00 · 8.3%
Ta
3.00 · 25.0%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-1.0038
eV/atom
Corrected total energy
-124.9451
eV
Raw total energy
-124.9451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4636
Total magnetisation
7.3491
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TaN Ta5N6 Mn2N U4N7

Computed at

2024-10-22 14:32:58.067239

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: agm026280982).

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 agm026280982
data_agm026280982
_cell_length_a     7.06961
_cell_length_b     7.06961
_cell_length_c     6.51484
_cell_angle_alpha  75.11143
_cell_angle_beta   75.11143
_cell_angle_gamma  25.73057
_cell_volume       136.36145
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.17488 0.17488 0.66295 1.00000
  Ta3 Ta 0.82512 0.82512 0.33705 1.00000
  Mn1 Mn 0.16852 0.16852 0.14024 1.00000
  Mn2 Mn 0.83148 0.83148 0.85976 1.00000
  N1 N 0.66775 0.66775 0.42439 1.00000
  N2 N 0.33524 0.33524 0.09935 1.00000
  N3 N 0.33225 0.33225 0.57561 1.00000
  N4 N 0.00129 0.00129 0.76859 1.00000
  N5 N 0.99871 0.99871 0.23141 1.00000
  N6 N 0.66476 0.66476 0.90065 1.00000
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