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Tb4S3N2

Alexandria ALEX

Alex-ID: agm005643774 · Space group: C2/m (#12)

Basic Information

Formula
Tb4S3N2
Alex-ID
agm005643774
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.30
ų
Cell a
3.8520
Å
Cell b
6.7855
Å
Cell c
8.0337
Å
α angle
83.85
°
β angle
76.13
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4S3N2
Tb
4.00 · 44.4%
S
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2465
eV/atom
Corrected total energy
-67.0348
eV
Raw total energy
-65.0444
eV

Electronic Structure

Indirect band gap
1.3822
eV
Direct band gap
1.4069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_572_spg12

Decomposition

Tb4S3N2

Computed at

2023-06-27 18:26:52.405914

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: agm005643774).

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 agm005643774
data_agm005643774
_cell_length_a     3.85197
_cell_length_b     6.78554
_cell_length_c     8.03368
_cell_angle_alpha  83.85318
_cell_angle_beta   76.12887
_cell_angle_gamma  73.51066
_cell_volume       195.30240
_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
  Tb1 Tb 0.75872 0.13071 0.35185 1.00000
  Tb2 Tb 0.24128 0.86929 0.64815 1.00000
  Tb3 Tb 0.43682 0.27165 0.85472 1.00000
  Tb4 Tb 0.56318 0.72835 0.14528 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.17185 0.43886 0.21744 1.00000
  S3 S 0.82815 0.56114 0.78256 1.00000
  N1 N 0.64453 0.07220 0.63875 1.00000
  N2 N 0.35547 0.92780 0.36125 1.00000
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