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AcTbS3

Alexandria ALEX

Alex-ID: agm070523398 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcTbS3
Alex-ID
agm070523398
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.96
ų
Cell a
6.8389
Å
Cell b
6.8389
Å
Cell c
9.8073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbS3
Ac
2.00 · 20.0%
Tb
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.5457
eV/atom
Corrected total energy
-67.7029
eV
Raw total energy
-63.7222
eV

Electronic Structure

Indirect band gap
0.9792
eV
Direct band gap
1.3986
eV
DOS at Fermi level
-0.0042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9768_spg1

Decomposition

AcTbS3

Computed at

2024-08-04 22:32:22.780062

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: agm070523398).

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 agm070523398
data_agm070523398
_cell_length_a     6.83894
_cell_length_b     6.83894
_cell_length_c     9.80734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.47692
_cell_volume       259.96269
_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 0.24536 0.75464 0.75000 1.00000
  Ac2 Ac 0.75464 0.24536 0.25000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  S1 S 0.41684 0.58316 0.25000 1.00000
  S2 S 0.58316 0.41684 0.75000 1.00000
  S3 S 0.13970 0.86030 0.06079 1.00000
  S4 S 0.86030 0.13970 0.93921 1.00000
  S5 S 0.86030 0.13970 0.56079 1.00000
  S6 S 0.13970 0.86030 0.43921 1.00000
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