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SmRe2N5

Alexandria ALEX

Alex-ID: agm003478377 · Space group: I4/mcm (#140)

Basic Information

Formula
SmRe2N5
Alex-ID
agm003478377
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
175.99
ų
Cell a
5.7230
Å
Cell b
5.7230
Å
Cell c
6.7268
Å
α angle
115.18
°
β angle
115.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmRe2N5
Sm
2.00 · 12.5%
Re
4.00 · 25.0%
N
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3492
eV/atom
Formation energy
-0.2803
eV/atom
Corrected total energy
-143.2496
eV
Raw total energy
-143.2496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1972
eV
DOS at Fermi level
1.6340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Re2N3 Sm3Re5N12 N2

Computed at

2022-02-22 11:05:57.629075

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: agm003478377).

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 agm003478377
data_agm003478377
_cell_length_a     5.72297
_cell_length_b     5.72297
_cell_length_c     6.72679
_cell_angle_alpha  115.17515
_cell_angle_beta   115.17515
_cell_angle_gamma  90.00000
_cell_volume       175.99205
_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
  Sm1 Sm 0.75000 0.75000 0.50000 1.00000
  Sm2 Sm 0.25000 0.25000 0.50000 1.00000
  Re1 Re 0.15363 0.34637 0.00000 1.00000
  Re2 Re 0.65363 0.15364 1.00000 1.00000
  Re3 Re 0.34636 0.84637 0.00000 1.00000
  Re4 Re 0.84636 0.65364 1.00000 1.00000
  N1 N 0.52560 0.73282 0.75842 1.00000
  N2 N 0.76718 0.97440 0.24158 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.50000 0.50000 0.00000 1.00000
  N5 N 0.23282 0.02560 0.75842 1.00000
  N6 N 0.73282 0.23282 0.75842 1.00000
  N7 N 0.02560 0.52560 0.75842 1.00000
  N8 N 0.26718 0.76718 0.24158 1.00000
  N9 N 0.97440 0.47440 0.24158 1.00000
  N10 N 0.47440 0.26718 0.24158 1.00000
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