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Tb3As2S

Alexandria ALEX

Alex-ID: agm034133338 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Tb3As2S
Alex-ID
agm034133338
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
143.49
ų
Cell a
4.0816
Å
Cell b
4.0816
Å
Cell c
9.9457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3As2S
Tb
3.00 · 50.0%
As
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.8351
eV/atom
Corrected total energy
-38.3338
eV
Raw total energy
-37.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_96_spg164

Decomposition

Tb3As2S

Computed at

2025-04-15 10:11:09

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: agm034133338).

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 agm034133338
data_agm034133338
_cell_length_a     4.08157
_cell_length_b     4.08157
_cell_length_c     9.94574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.49048
_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 0.66667 0.33333 0.16507 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.33333 0.66667 0.83493 1.00000
  As1 As 0.33333 0.66667 0.32856 1.00000
  As2 As 0.66667 0.33333 0.67144 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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