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TmSc9N9

Alexandria ALEX

Alex-ID: agm008323409 · Space group: P-1 (#2)

Basic Information

Formula
TmSc9N9
Alex-ID
agm008323409
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.86
ų
Cell a
5.5803
Å
Cell b
6.4489
Å
Cell c
7.2086
Å
α angle
77.05
°
β angle
75.05
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc9N9
Tm
1.00 · 5.3%
Sc
9.00 · 47.4%
N
9.00 · 47.4%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.9931
eV/atom
Corrected total energy
-170.8959
eV
Raw total energy
-170.8959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9C9_2_spg2

Decomposition

Sc10N9 Sc6N5 TmN

Computed at

2024-05-14 20:31:54.548771

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: agm008323409).

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 agm008323409
data_agm008323409
_cell_length_a     5.58034
_cell_length_b     6.44891
_cell_length_c     7.20859
_cell_angle_alpha  77.05166
_cell_angle_beta   75.04863
_cell_angle_gamma  73.27101
_cell_volume       236.85953
_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
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.90106 0.60227 0.18901 1.00000
  Sc2 Sc 0.09810 0.90179 0.79533 1.00000
  Sc3 Sc 0.90190 0.09821 0.20467 1.00000
  Sc4 Sc 0.09894 0.39773 0.81099 1.00000
  Sc5 Sc 0.31381 0.70311 0.39876 1.00000
  Sc6 Sc 0.30800 0.19212 0.39678 1.00000
  Sc7 Sc 0.68619 0.29689 0.60124 1.00000
  Sc8 Sc 0.50000 0.50000 0.00000 1.00000
  Sc9 Sc 0.69200 0.80788 0.60322 1.00000
  N1 N 0.80714 0.69379 0.89756 1.00000
  N2 N 0.80687 0.20519 0.89525 1.00000
  N3 N 0.19313 0.79481 0.10475 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.40044 0.10250 0.69229 1.00000
  N6 N 0.19286 0.30621 0.10244 1.00000
  N7 N 0.59710 0.40066 0.30271 1.00000
  N8 N 0.40290 0.59934 0.69729 1.00000
  N9 N 0.59956 0.89750 0.30771 1.00000
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