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Ac2U(ReN3)2

Alexandria ALEX

Alex-ID: agm004574366 · Space group: R-3m (#166)

Basic Information

Formula
Ac2U(ReN3)2
Alex-ID
agm004574366
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.52
ų
Cell a
5.8405
Å
Cell b
5.8405
Å
Cell c
6.9794
Å
α angle
65.27
°
β angle
65.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2U(ReN3)2
Ac
2.00 · 18.2%
U
1.00 · 9.1%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
-0.9423
eV/atom
Corrected total energy
-102.4812
eV
Raw total energy
-102.4812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.7942
Total magnetisation
0.7459
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

AcUN3 AcReN3 Re

Computed at

2022-06-24 08:37:51.323743

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: agm004574366).

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 agm004574366
data_agm004574366
_cell_length_a     5.84051
_cell_length_b     5.84051
_cell_length_c     6.97940
_cell_angle_alpha  65.26571
_cell_angle_beta   65.26571
_cell_angle_gamma  60.00000
_cell_volume       180.52108
_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 0.78712 0.78712 0.63863 1.00000
  Ac2 Ac 0.21288 0.21288 0.36137 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.39493 0.39493 0.81521 1.00000
  Re2 Re 0.60507 0.60507 0.18479 1.00000
  N1 N 0.75085 0.75085 0.27030 1.00000
  N2 N 0.22800 0.75085 0.27030 1.00000
  N3 N 0.75085 0.22800 0.27030 1.00000
  N4 N 0.24915 0.77200 0.72970 1.00000
  N5 N 0.77200 0.24915 0.72970 1.00000
  N6 N 0.24915 0.24915 0.72970 1.00000
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