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CeU5N6

Alexandria ALEX

Alex-ID: agm034803385 · Space group: C2/m (#12)

Basic Information

Formula
CeU5N6
Alex-ID
agm034803385
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.70
ų
Cell a
7.7387
Å
Cell b
7.7387
Å
Cell c
6.9168
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU5N6
Ce
1.00 · 8.3%
U
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.5301
eV/atom
Corrected total energy
-128.4504
eV
Raw total energy
-128.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.6061
Total magnetisation
6.1408
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CeU4N5 UN

Computed at

2024-12-03 13:00:47

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: agm034803385).

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 agm034803385
data_agm034803385
_cell_length_a     7.73866
_cell_length_b     7.73866
_cell_length_c     6.91683
_cell_angle_alpha  77.11008
_cell_angle_beta   102.88992
_cell_angle_gamma  154.16799
_cell_volume       175.70181
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.16554 0.83446 0.33257 1.00000
  U3 U 0.83446 0.16554 0.66743 1.00000
  U4 U 0.16805 0.83195 0.83483 1.00000
  U5 U 0.83195 0.16805 0.16517 1.00000
  N1 N 0.67170 0.32830 0.58590 1.00000
  N2 N 0.33479 0.66521 0.91688 1.00000
  N3 N 0.32830 0.67170 0.41410 1.00000
  N4 N 0.99826 0.00174 0.23274 1.00000
  N5 N 0.00174 0.99826 0.76726 1.00000
  N6 N 0.66521 0.33479 0.08312 1.00000
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