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Sr2Th(ZnN2)2

Alexandria ALEX

Alex-ID: agm004564451 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Th(ZnN2)2
Alex-ID
agm004564451
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.39
ų
Cell a
3.5837
Å
Cell b
6.4107
Å
Cell c
6.9196
Å
α angle
109.18
°
β angle
105.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Th(ZnN2)2
Sr
2.00 · 22.2%
Th
1.00 · 11.1%
Zn
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-0.8067
eV/atom
Corrected total energy
-52.4284
eV
Raw total energy
-52.4284
eV

Electronic Structure

Indirect band gap
0.9819
eV
Direct band gap
1.4855
eV
DOS at Fermi level
-0.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

SrZn13 SrTh2ZnN4 SrThN2 SrN2

Computed at

2022-06-19 18:08:45.305349

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: agm004564451).

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 agm004564451
data_agm004564451
_cell_length_a     3.58368
_cell_length_b     6.41073
_cell_length_c     6.91964
_cell_angle_alpha  109.18114
_cell_angle_beta   105.00773
_cell_angle_gamma  90.00000
_cell_volume       144.39280
_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 0.13443 0.56135 0.26887 1.00000
  Sr2 Sr 0.86557 0.43865 0.73113 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.68049 0.99606 0.36098 1.00000
  Zn2 Zn 0.31951 0.00394 0.63902 1.00000
  N1 N 0.20840 0.19144 0.41681 1.00000
  N2 N 0.79160 0.80856 0.58319 1.00000
  N3 N 0.52774 0.77088 0.05548 1.00000
  N4 N 0.47226 0.22912 0.94452 1.00000
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