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Ac3U2As2N5

Alexandria ALEX

Alex-ID: agm004491663 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3U2As2N5
Alex-ID
agm004491663
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
239.29
ų
Cell a
4.3787
Å
Cell b
4.3787
Å
Cell c
12.8590
Å
α angle
99.80
°
β angle
99.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3U2As2N5
Ac
3.00 · 25.0%
U
2.00 · 16.7%
As
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-1.4982
eV/atom
Corrected total energy
-101.9418
eV
Raw total energy
-101.9418
eV

Electronic Structure

Indirect band gap
0.1880
eV
Direct band gap
0.1880
eV
DOS at Fermi level
0.4951
Total magnetisation
0.1390
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

AcUN3 UN2 AcAs

Computed at

2022-06-17 16:48:56.768301

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: agm004491663).

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 agm004491663
data_agm004491663
_cell_length_a     4.37870
_cell_length_b     4.37870
_cell_length_c     12.85903
_cell_angle_alpha  99.80280
_cell_angle_beta   99.80280
_cell_angle_gamma  90.00000
_cell_volume       239.29233
_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 0.17331 0.17330 0.34661 1.00000
  Ac2 Ac 0.82669 0.82670 0.65339 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  U1 U 0.41486 0.41486 0.82972 1.00000
  U2 U 0.58514 0.58514 0.17028 1.00000
  As1 As 0.69917 0.69917 0.39834 1.00000
  As2 As 0.30083 0.30083 0.60166 1.00000
  N1 N 0.58357 0.08357 0.16714 1.00000
  N2 N 0.41643 0.91643 0.83286 1.00000
  N3 N 0.08357 0.58357 0.16714 1.00000
  N4 N 0.91643 0.41643 0.83286 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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