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Ac3U5N8

Alexandria ALEX

Alex-ID: agm009389902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac3U5N8
Alex-ID
agm009389902
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.16
ų
Cell a
7.2212
Å
Cell b
7.2212
Å
Cell c
7.2212
Å
α angle
59.32
°
β angle
59.32
°
γ angle
59.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3U5N8
Ac
3.00 · 18.8%
U
5.00 · 31.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-1.3627
eV/atom
Corrected total energy
-154.1889
eV
Raw total energy
-154.1889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2993
Total magnetisation
7.0992
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ac2UN4 UN Ac

Computed at

2024-06-27 11:26:17.079565

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: agm009389902).

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 agm009389902
data_agm009389902
_cell_length_a     7.22117
_cell_length_b     7.22117
_cell_length_c     7.22117
_cell_angle_alpha  59.32331
_cell_angle_beta   59.32331
_cell_angle_gamma  59.32331
_cell_volume       262.15865
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  U4 U 0.50000 0.50000 0.00000 1.00000
  U5 U 0.50000 0.50000 0.50000 1.00000
  N1 N 0.71125 0.24809 0.24809 1.00000
  N2 N 0.24809 0.71125 0.24809 1.00000
  N3 N 0.24809 0.24809 0.71125 1.00000
  N4 N 0.72862 0.72862 0.72862 1.00000
  N5 N 0.28875 0.75191 0.75191 1.00000
  N6 N 0.75191 0.28875 0.75191 1.00000
  N7 N 0.75191 0.75191 0.28875 1.00000
  N8 N 0.27138 0.27138 0.27138 1.00000
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