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SmZr2(CrN2)3

Alexandria ALEX

Alex-ID: agm046772050 · Space group: C2/m (#12)

Basic Information

Formula
SmZr2(CrN2)3
Alex-ID
agm046772050
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.69
ų
Cell a
5.5910
Å
Cell b
5.5910
Å
Cell c
5.2416
Å
α angle
79.75
°
β angle
79.75
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZr2(CrN2)3
Sm
1.00 · 8.3%
Zr
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-1.1364
eV/atom
Corrected total energy
-112.0421
eV
Raw total energy
-112.0421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
2.4162
Total magnetisation
7.0075
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SmZrN2 SmZr4N6 Cr2N CrN

Computed at

2024-08-08 02:03:30.246187

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: agm046772050).

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 agm046772050
data_agm046772050
_cell_length_a     5.59104
_cell_length_b     5.59104
_cell_length_c     5.24158
_cell_angle_alpha  79.74720
_cell_angle_beta   79.74720
_cell_angle_gamma  119.94617
_cell_volume       132.69052
_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 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.66572 0.33428 0.50000 1.00000
  Zr2 Zr 0.33428 0.66572 0.50000 1.00000
  Cr1 Cr 0.83125 0.16875 0.00000 1.00000
  Cr2 Cr 0.16875 0.83125 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.55794 0.90664 0.77990 1.00000
  N2 N 0.74414 0.74414 0.22125 1.00000
  N3 N 0.44206 0.09336 0.22010 1.00000
  N4 N 0.90664 0.55794 0.77990 1.00000
  N5 N 0.25586 0.25586 0.77875 1.00000
  N6 N 0.09336 0.44206 0.22010 1.00000
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