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SrAc2(CrN3)2

Alexandria ALEX

Alex-ID: agm004576544 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrAc2(CrN3)2
Alex-ID
agm004576544
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.67
ų
Cell a
6.8918
Å
Cell b
5.9270
Å
Cell c
5.9319
Å
α angle
117.06
°
β angle
88.28
°
γ angle
63.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2(CrN3)2
Sr
1.00 · 9.1%
Ac
2.00 · 18.2%
Cr
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-1.0885
eV/atom
Corrected total energy
-88.8417
eV
Raw total energy
-88.8417
eV

Electronic Structure

Indirect band gap
1.2295
eV
Direct band gap
1.3167
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

SrCrN2 Ac2CrN4

Computed at

2022-06-24 07:43:22.105592

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: agm004576544).

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 agm004576544
data_agm004576544
_cell_length_a     6.89179
_cell_length_b     5.92696
_cell_length_c     5.93195
_cell_angle_alpha  117.05792
_cell_angle_beta   88.27568
_cell_angle_gamma  63.94180
_cell_volume       185.67084
_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 0.50000 0.00000 0.50000 1.00000
  Ac1 Ac 0.80919 0.46227 0.76711 1.00000
  Ac2 Ac 0.19081 0.53773 0.23289 1.00000
  Cr1 Cr 0.19514 0.82255 0.85445 1.00000
  Cr2 Cr 0.80486 0.17745 0.14555 1.00000
  N1 N 0.37128 0.83177 0.05037 1.00000
  N2 N 0.83478 0.47929 0.28362 1.00000
  N3 N 0.18499 0.95289 0.64976 1.00000
  N4 N 0.16522 0.52071 0.71638 1.00000
  N5 N 0.81501 0.04711 0.35024 1.00000
  N6 N 0.62872 0.16823 0.94963 1.00000
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