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ThZr3U2N6

Alexandria ALEX

Alex-ID: agm041552001 · Space group: C2/m (#12)

Basic Information

Formula
ThZr3U2N6
Alex-ID
agm041552001
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.70
ų
Cell a
5.8079
Å
Cell b
5.8079
Å
Cell c
5.9601
Å
α angle
80.62
°
β angle
99.38
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZr3U2N6
Th
1.00 · 8.3%
Zr
3.00 · 25.0%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.7193
eV/atom
Corrected total energy
-123.9901
eV
Raw total energy
-123.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.2562
Total magnetisation
2.7396
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Zr3UN4 ZrUN2 ThN

Computed at

2024-12-03 13:07:01

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: agm041552001).

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 agm041552001
data_agm041552001
_cell_length_a     5.80791
_cell_length_b     5.80791
_cell_length_c     5.96007
_cell_angle_alpha  80.62350
_cell_angle_beta   99.37650
_cell_angle_gamma  60.04672
_cell_volume       164.69819
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.16552 0.16552 0.00000 1.00000
  Zr2 Zr 0.83448 0.83448 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  U1 U 0.33286 0.33286 0.50000 1.00000
  U2 U 0.66714 0.66714 0.50000 1.00000
  N1 N 0.43376 0.91005 0.76970 1.00000
  N2 N 0.25604 0.74396 0.23436 1.00000
  N3 N 0.56624 0.08995 0.23030 1.00000
  N4 N 0.08995 0.56624 0.76970 1.00000
  N5 N 0.74396 0.25604 0.76564 1.00000
  N6 N 0.91005 0.43376 0.23030 1.00000
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