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Th2UN4

Alexandria ALEX

Alex-ID: agm014741572 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Th2UN4
Alex-ID
agm014741572
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
224.65
ų
Cell a
3.5717
Å
Cell b
6.0774
Å
Cell c
10.3496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2UN4
Th
4.00 · 28.6%
U
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.7166
eV/atom
Corrected total energy
-139.9177
eV
Raw total energy
-139.9177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
9.2434
Total magnetisation
2.3567
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

Th3UN6 UN ThN

Computed at

2024-11-08 01:37:07.496480

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: agm014741572).

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 agm014741572
data_agm014741572
_cell_length_a     3.57169
_cell_length_b     6.07735
_cell_length_c     10.34958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.65226
_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 0.94390 0.82795 1.00000
  Th2 Th 0.00000 0.05610 0.17205 1.00000
  Th3 Th 0.00000 0.44390 0.67205 1.00000
  Th4 Th 0.00000 0.55610 0.32795 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.64475 0.80368 1.00000
  N2 N 0.50000 0.35525 0.19632 1.00000
  N3 N 0.50000 0.14475 0.69632 1.00000
  N4 N 0.50000 0.85525 0.30368 1.00000
  N5 N 0.00000 0.76042 0.53756 1.00000
  N6 N 0.00000 0.23958 0.46244 1.00000
  N7 N 0.00000 0.73958 0.03756 1.00000
  N8 N 0.00000 0.26042 0.96244 1.00000
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