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Ce2ReN5

Alexandria ALEX

Alex-ID: agm003472046 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2ReN5
Alex-ID
agm003472046
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.97
ų
Cell a
4.0278
Å
Cell b
6.2046
Å
Cell c
10.8711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ReN5
Ce
4.00 · 25.0%
Re
2.00 · 12.5%
N
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2510
eV/atom
Formation energy
-0.8997
eV/atom
Corrected total energy
-142.5522
eV
Raw total energy
-142.5522
eV

Electronic Structure

Indirect band gap
0.8919
eV
Direct band gap
1.0367
eV
DOS at Fermi level
-0.0576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

CeReN3 Ce3ReN6 N2

Computed at

2022-02-22 11:45:18.091695

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: agm003472046).

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 agm003472046
data_agm003472046
_cell_length_a     4.02781
_cell_length_b     6.20461
_cell_length_c     10.87108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.94023
_cell_volume       256.96948
_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
  Ce1 Ce 0.85037 0.70074 0.42287 1.00000
  Ce2 Ce 0.85037 0.70074 0.07713 1.00000
  Ce3 Ce 0.14963 0.29926 0.57713 1.00000
  Ce4 Ce 0.14963 0.29926 0.92287 1.00000
  Re1 Re 0.84625 0.69250 0.75000 1.00000
  Re2 Re 0.15375 0.30750 0.25000 1.00000
  N1 N 0.94591 0.89182 0.87508 1.00000
  N2 N 0.94591 0.89182 0.62492 1.00000
  N3 N 0.28563 0.57127 0.41380 1.00000
  N4 N 0.28563 0.57127 0.08620 1.00000
  N5 N 0.70823 0.41646 0.25000 1.00000
  N6 N 0.29177 0.58354 0.75000 1.00000
  N7 N 0.71437 0.42873 0.58620 1.00000
  N8 N 0.71437 0.42873 0.91380 1.00000
  N9 N 0.05409 0.10818 0.12492 1.00000
  N10 N 0.05409 0.10818 0.37508 1.00000
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