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Sr3Th5N8

Alexandria ALEX

Alex-ID: agm009137640 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Th5N8
Alex-ID
agm009137640
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.99
ų
Cell a
7.4113
Å
Cell b
7.4113
Å
Cell c
7.4113
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Th5N8
Sr
3.00 · 18.8%
Th
5.00 · 31.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-1.5375
eV/atom
Corrected total energy
-130.4007
eV
Raw total energy
-130.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

ThN SrThN2

Computed at

2024-03-17 18:10:48.427068

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: agm009137640).

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 agm009137640
data_agm009137640
_cell_length_a     7.41131
_cell_length_b     7.41131
_cell_length_c     7.41131
_cell_angle_alpha  60.02157
_cell_angle_beta   60.02157
_cell_angle_gamma  60.02157
_cell_volume       287.99366
_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 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.50000 0.50000 0.50000 1.00000
  N1 N 0.73008 0.24997 0.24997 1.00000
  N2 N 0.24997 0.73008 0.24997 1.00000
  N3 N 0.24997 0.24997 0.73008 1.00000
  N4 N 0.73456 0.73456 0.73456 1.00000
  N5 N 0.26992 0.75003 0.75003 1.00000
  N6 N 0.75003 0.26992 0.75003 1.00000
  N7 N 0.75003 0.75003 0.26992 1.00000
  N8 N 0.26544 0.26544 0.26544 1.00000
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