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ThSc4Mo3N8

Alexandria ALEX

Alex-ID: agm043702181 · Space group: R-3m (#166)

Basic Information

Formula
ThSc4Mo3N8
Alex-ID
agm043702181
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.09
ų
Cell a
6.4713
Å
Cell b
6.4713
Å
Cell c
6.4713
Å
α angle
58.73
°
β angle
58.73
°
γ angle
58.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSc4Mo3N8
Th
1.00 · 6.3%
Sc
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-1.3471
eV/atom
Corrected total energy
-150.4149
eV
Raw total energy
-150.4149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8198
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th3MoN6 Sc2MoN3 Mo

Computed at

2024-08-15 01:19:00.455450

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: agm043702181).

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 agm043702181
data_agm043702181
_cell_length_a     6.47130
_cell_length_b     6.47130
_cell_length_c     6.47130
_cell_angle_alpha  58.73440
_cell_angle_beta   58.73440
_cell_angle_gamma  58.73440
_cell_volume       186.08772
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  N1 N 0.76177 0.76177 0.23979 1.00000
  N2 N 0.76177 0.23979 0.76177 1.00000
  N3 N 0.75236 0.75236 0.75236 1.00000
  N4 N 0.23979 0.76177 0.76177 1.00000
  N5 N 0.76021 0.23823 0.23823 1.00000
  N6 N 0.24764 0.24764 0.24764 1.00000
  N7 N 0.23823 0.76021 0.23823 1.00000
  N8 N 0.23823 0.23823 0.76021 1.00000
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