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SrNdCrN3

Alexandria ALEX

Alex-ID: agm005030892 · Space group: C2/m (#12)

Basic Information

Formula
SrNdCrN3
Alex-ID
agm005030892
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.76
ų
Cell a
3.8139
Å
Cell b
6.9150
Å
Cell c
7.3342
Å
α angle
105.32
°
β angle
90.00
°
γ angle
106.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdCrN3
Sr
2.00 · 16.7%
Nd
2.00 · 16.7%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
-0.9886
eV/atom
Corrected total energy
-91.7484
eV
Raw total energy
-91.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
3.7472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_608_spg12

Decomposition

SrCrN2 NdN

Computed at

2022-07-08 16:04:16.526503

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: agm005030892).

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 agm005030892
data_agm005030892
_cell_length_a     3.81388
_cell_length_b     6.91498
_cell_length_c     7.33421
_cell_angle_alpha  105.32496
_cell_angle_beta   90.00000
_cell_angle_gamma  106.00789
_cell_volume       178.75839
_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
  Sr1 Sr 0.35852 0.71704 0.92567 1.00000
  Sr2 Sr 0.64148 0.28296 0.07433 1.00000
  Nd1 Nd 0.65205 0.30409 0.57253 1.00000
  Nd2 Nd 0.34795 0.69591 0.42747 1.00000
  Cr1 Cr 0.99643 0.99286 0.28394 1.00000
  Cr2 Cr 0.00357 0.00714 0.71606 1.00000
  N1 N 0.85623 0.71246 0.18628 1.00000
  N2 N 0.84575 0.69149 0.65957 1.00000
  N3 N 0.50335 0.00670 0.28166 1.00000
  N4 N 0.15425 0.30851 0.34043 1.00000
  N5 N 0.49665 0.99330 0.71834 1.00000
  N6 N 0.14377 0.28754 0.81372 1.00000
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