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Ac(TbS2)2

Alexandria ALEX

Alex-ID: agm014528529 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac(TbS2)2
Alex-ID
agm014528529
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
670.98
ų
Cell a
4.0652
Å
Cell b
11.3902
Å
Cell c
14.4908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TbS2)2
Ac
4.00 · 14.3%
Tb
8.00 · 28.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-2.4848
eV/atom
Corrected total energy
-189.1048
eV
Raw total energy
-178.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
11.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

AcTbS3 Ac2S3 Tb5S6

Computed at

2024-11-09 03:52:37.252451

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: agm014528529).

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 agm014528529
data_agm014528529
_cell_length_a     4.06523
_cell_length_b     11.39024
_cell_length_c     14.49078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       670.97950
_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 0.25000 0.23661 0.84224 1.00000
  Ac2 Ac 0.75000 0.76339 0.15776 1.00000
  Ac3 Ac 0.25000 0.73661 0.65776 1.00000
  Ac4 Ac 0.75000 0.26339 0.34224 1.00000
  Tb1 Tb 0.75000 0.61091 0.40502 1.00000
  Tb2 Tb 0.25000 0.38909 0.59498 1.00000
  Tb3 Tb 0.75000 0.11091 0.09498 1.00000
  Tb4 Tb 0.25000 0.88909 0.90502 1.00000
  Tb5 Tb 0.25000 0.93339 0.39647 1.00000
  Tb6 Tb 0.75000 0.06661 0.60353 1.00000
  Tb7 Tb 0.25000 0.43339 0.10353 1.00000
  Tb8 Tb 0.75000 0.56661 0.89647 1.00000
  S1 S 0.75000 0.55990 0.58877 1.00000
  S2 S 0.25000 0.44010 0.41123 1.00000
  S3 S 0.75000 0.05990 0.91123 1.00000
  S4 S 0.25000 0.94010 0.08877 1.00000
  S5 S 0.75000 0.50338 0.21676 1.00000
  S6 S 0.25000 0.49662 0.78324 1.00000
  S7 S 0.75000 0.00338 0.28324 1.00000
  S8 S 0.25000 0.99662 0.71676 1.00000
  S9 S 0.75000 0.84626 0.51341 1.00000
  S10 S 0.25000 0.15374 0.48659 1.00000
  S11 S 0.75000 0.34626 0.98659 1.00000
  S12 S 0.25000 0.65374 0.01341 1.00000
  S13 S 0.25000 0.72556 0.30934 1.00000
  S14 S 0.75000 0.27444 0.69066 1.00000
  S15 S 0.25000 0.22556 0.19066 1.00000
  S16 S 0.75000 0.77444 0.80934 1.00000
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