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Na3Sm(CrN3)2

Alexandria ALEX

Alex-ID: agm049040141 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sm(CrN3)2
Alex-ID
agm049040141
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.32
ų
Cell a
5.9662
Å
Cell b
5.9662
Å
Cell c
5.8981
Å
α angle
83.74
°
β angle
83.74
°
γ angle
130.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm(CrN3)2
Na
3.00 · 25.0%
Sm
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
-0.5022
eV/atom
Corrected total energy
-81.6685
eV
Raw total energy
-81.6685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.5642
Total magnetisation
1.0242
μB

Additional Information

Prototype ID

AB2C3D6_489_spg2

Decomposition

Na15Cr7N19 NaCrN2 Sm2CrN4 NaN3

Computed at

2024-08-14 20:58:50.401582

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: agm049040141).

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 agm049040141
data_agm049040141
_cell_length_a     5.96617
_cell_length_b     5.96617
_cell_length_c     5.89811
_cell_angle_alpha  83.73636
_cell_angle_beta   83.73636
_cell_angle_gamma  130.02328
_cell_volume       155.31719
_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
  Na1 Na 0.81188 0.18812 0.00000 1.00000
  Na2 Na 0.18812 0.81188 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.71352 0.28648 0.50000 1.00000
  Cr2 Cr 0.28648 0.71352 0.50000 1.00000
  N1 N 0.58175 0.95039 0.69556 1.00000
  N2 N 0.56944 0.56944 0.38951 1.00000
  N3 N 0.41825 0.04961 0.30444 1.00000
  N4 N 0.95039 0.58175 0.69556 1.00000
  N5 N 0.43056 0.43056 0.61049 1.00000
  N6 N 0.04961 0.41825 0.30444 1.00000
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