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Sr4ThMo3N8

Alexandria ALEX

Alex-ID: agm048697293 · Space group: R-3m (#166)

Basic Information

Formula
Sr4ThMo3N8
Alex-ID
agm048697293
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.87
ų
Cell a
6.9824
Å
Cell b
6.9824
Å
Cell c
6.9824
Å
α angle
57.50
°
β angle
57.50
°
γ angle
57.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ThMo3N8
Sr
4.00 · 25.0%
Th
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3532
eV/atom
Formation energy
-0.7857
eV/atom
Corrected total energy
-122.8640
eV
Raw total energy
-122.8640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
10.1158
Total magnetisation
-0.0072
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Sr5Mo2N7 Th3MoN6 Mo2N Mo

Computed at

2024-10-22 18:10:29.599456

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: agm048697293).

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 agm048697293
data_agm048697293
_cell_length_a     6.98238
_cell_length_b     6.98238
_cell_length_c     6.98238
_cell_angle_alpha  57.49933
_cell_angle_beta   57.49933
_cell_angle_gamma  57.49933
_cell_volume       226.86662
_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 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75623 0.29235 0.75623 1.00000
  N2 N 0.75623 0.75623 0.29235 1.00000
  N3 N 0.73331 0.73331 0.73331 1.00000
  N4 N 0.29235 0.75623 0.75623 1.00000
  N5 N 0.70765 0.24377 0.24377 1.00000
  N6 N 0.26669 0.26669 0.26669 1.00000
  N7 N 0.24377 0.24377 0.70765 1.00000
  N8 N 0.24377 0.70765 0.24377 1.00000
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