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Sr2Mn2CdN4

Alexandria ALEX

Alex-ID: agm011540271 · Space group: P-1 (#2)

Basic Information

Formula
Sr2Mn2CdN4
Alex-ID
agm011540271
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.75
ų
Cell a
3.4610
Å
Cell b
5.7806
Å
Cell c
6.9832
Å
α angle
106.57
°
β angle
85.69
°
γ angle
97.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mn2CdN4
Sr
2.00 · 22.2%
Mn
2.00 · 22.2%
Cd
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
-0.4894
eV/atom
Corrected total energy
-58.8561
eV
Raw total energy
-58.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.0432
Total magnetisation
2.5365
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

SrMnN2 Cd

Computed at

2024-05-30 13:40:53.056104

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: agm011540271).

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 agm011540271
data_agm011540271
_cell_length_a     3.46096
_cell_length_b     5.78064
_cell_length_c     6.98324
_cell_angle_alpha  106.57121
_cell_angle_beta   85.68946
_cell_angle_gamma  97.14107
_cell_volume       132.75336
_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 0.29680 0.48510 0.75557 1.00000
  Sr2 Sr 0.70320 0.51490 0.24443 1.00000
  Mn1 Mn 0.27558 0.00410 0.37111 1.00000
  Mn2 Mn 0.72442 0.99590 0.62889 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.79651 0.16549 0.43149 1.00000
  N2 N 0.20349 0.83451 0.56851 1.00000
  N3 N 0.28326 0.77051 0.12977 1.00000
  N4 N 0.71674 0.22949 0.87023 1.00000
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