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Ac2Ce(ReN3)2

Alexandria ALEX

Alex-ID: agm004574367 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Ce(ReN3)2
Alex-ID
agm004574367
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.23
ų
Cell a
5.9199
Å
Cell b
5.9199
Å
Cell c
7.0814
Å
α angle
65.29
°
β angle
65.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ce(ReN3)2
Ac
2.00 · 18.2%
Ce
1.00 · 9.1%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.9830
eV/atom
Corrected total energy
-97.5749
eV
Raw total energy
-97.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.0396
Total magnetisation
-0.0281
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ce3ReN6 Ac2ReN4 Re

Computed at

2022-06-24 06:02:20.590136

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: agm004574367).

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 agm004574367
data_agm004574367
_cell_length_a     5.91990
_cell_length_b     5.91990
_cell_length_c     7.08140
_cell_angle_alpha  65.29229
_cell_angle_beta   65.29229
_cell_angle_gamma  60.00000
_cell_volume       188.23049
_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 0.78726 0.78726 0.63822 1.00000
  Ac2 Ac 0.21274 0.21274 0.36178 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.40176 0.40176 0.79471 1.00000
  Re2 Re 0.59824 0.59824 0.20529 1.00000
  N1 N 0.74287 0.74287 0.28385 1.00000
  N2 N 0.23041 0.74287 0.28385 1.00000
  N3 N 0.74287 0.23041 0.28385 1.00000
  N4 N 0.25713 0.76959 0.71615 1.00000
  N5 N 0.76959 0.25713 0.71615 1.00000
  N6 N 0.25713 0.25713 0.71615 1.00000
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