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Ac3UN4

Alexandria ALEX

Alex-ID: agm006080652 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Ac3UN4
Alex-ID
agm006080652
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
301.53
ų
Cell a
6.4203
Å
Cell b
6.5520
Å
Cell c
7.5671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3UN4
Ac
6.00 · 37.5%
U
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.3534
eV/atom
Corrected total energy
-132.5019
eV
Raw total energy
-132.5019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.6927
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Ac2UN4 Ac

Computed at

2023-10-01 20:05:03.882347

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: agm006080652).

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 agm006080652
data_agm006080652
_cell_length_a     6.42029
_cell_length_b     6.55201
_cell_length_c     7.56713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.69263
_cell_volume       301.52645
_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 0.75000 0.00000 0.37535 1.00000
  Ac2 Ac 0.25000 0.00000 0.62465 1.00000
  Ac3 Ac 0.75000 0.50000 0.63091 1.00000
  Ac4 Ac 0.75000 0.50000 0.12329 1.00000
  Ac5 Ac 0.25000 0.50000 0.36909 1.00000
  Ac6 Ac 0.25000 0.50000 0.87671 1.00000
  U1 U 0.75000 0.00000 0.88073 1.00000
  U2 U 0.25000 0.00000 0.11927 1.00000
  N1 N 0.95258 0.20612 0.67332 1.00000
  N2 N 0.50162 0.19762 0.89862 1.00000
  N3 N 0.45258 0.20612 0.32668 1.00000
  N4 N 0.00162 0.19762 0.10138 1.00000
  N5 N 0.99838 0.80238 0.89862 1.00000
  N6 N 0.54742 0.79388 0.67332 1.00000
  N7 N 0.49838 0.80238 0.10138 1.00000
  N8 N 0.04742 0.79388 0.32668 1.00000
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