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U6TaN12

Alexandria ALEX

Alex-ID: agm006124207 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
U6TaN12
Alex-ID
agm006124207
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
254.85
ų
Cell a
6.4347
Å
Cell b
6.4347
Å
Cell c
6.4347
Å
α angle
99.21
°
β angle
99.21
°
γ angle
99.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6TaN12
U
6.00 · 31.6%
Ta
1.00 · 5.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.5957
eV/atom
Corrected total energy
-205.3295
eV
Raw total energy
-205.3295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9087
Total magnetisation
3.6391
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Ta5N6 U4N7 Ta3N5

Computed at

2023-08-26 03:02:39.070349

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: agm006124207).

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 agm006124207
data_agm006124207
_cell_length_a     6.43469
_cell_length_b     6.43469
_cell_length_c     6.43469
_cell_angle_alpha  99.20832
_cell_angle_beta   99.20831
_cell_angle_gamma  99.20832
_cell_volume       254.85297
_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 0.13485 0.28877 0.59603 1.00000
  U2 U 0.71123 0.40397 0.86515 1.00000
  U3 U 0.40397 0.86515 0.71123 1.00000
  U4 U 0.86515 0.71123 0.40397 1.00000
  U5 U 0.28877 0.59603 0.13485 1.00000
  U6 U 0.59603 0.13485 0.28877 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  N1 N 0.43539 0.17492 0.59640 1.00000
  N2 N 0.17492 0.59640 0.43539 1.00000
  N3 N 0.59640 0.43539 0.17492 1.00000
  N4 N 0.56461 0.82508 0.40360 1.00000
  N5 N 0.82508 0.40360 0.56461 1.00000
  N6 N 0.40360 0.56461 0.82508 1.00000
  N7 N 0.06213 0.93491 0.68460 1.00000
  N8 N 0.31540 0.93787 0.06509 1.00000
  N9 N 0.06509 0.31540 0.93787 1.00000
  N10 N 0.93787 0.06509 0.31540 1.00000
  N11 N 0.68460 0.06213 0.93491 1.00000
  N12 N 0.93491 0.68460 0.06213 1.00000
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