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AcTb(InS3)2

Alexandria ALEX

Alex-ID: agm004959971 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
AcTb(InS3)2
Alex-ID
agm004959971
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
256.13
ų
Cell a
7.0041
Å
Cell b
7.0042
Å
Cell c
7.2593
Å
α angle
61.16
°
β angle
61.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb(InS3)2
Ac
1.00 · 10.0%
Tb
1.00 · 10.0%
In
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-1.6629
eV/atom
Corrected total energy
-55.6740
eV
Raw total energy
-51.6933
eV

Electronic Structure

Indirect band gap
1.4090
eV
Direct band gap
1.5213
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac3In5S12 In2S3 Tb2S3

Computed at

2022-08-02 23:14:54.830777

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: agm004959971).

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 agm004959971
data_agm004959971
_cell_length_a     7.00412
_cell_length_b     7.00418
_cell_length_c     7.25935
_cell_angle_alpha  61.15508
_cell_angle_beta   61.15524
_cell_angle_gamma  59.99824
_cell_volume       256.12576
_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
  Ac1 Ac 0.79799 0.79802 0.60597 1.00000
  Tb1 Tb 0.31100 0.31099 0.06701 1.00000
  In1 In 0.52406 0.52405 0.42785 1.00000
  In2 In 0.01713 0.01712 0.94865 1.00000
  S1 S 0.62968 0.23410 0.24004 1.00000
  S2 S 0.23409 0.89619 0.24003 1.00000
  S3 S 0.89620 0.62966 0.24007 1.00000
  S4 S 0.36277 0.72558 0.74852 1.00000
  S5 S 0.72559 0.16310 0.74853 1.00000
  S6 S 0.16310 0.36280 0.74853 1.00000
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