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Ac2Th2S7

Alexandria ALEX

Alex-ID: agm003320643 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ac2Th2S7
Alex-ID
agm003320643
Elements
3
Sites
11
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
319.10
ų
Cell a
4.8045
Å
Cell b
4.8045
Å
Cell c
13.8239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Th2S7
Ac
2.00 · 18.2%
Th
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-2.4192
eV/atom
Corrected total energy
-78.5646
eV
Raw total energy
-73.9203
eV

Electronic Structure

Indirect band gap
1.9507
eV
Direct band gap
1.9548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_26_spg115

Decomposition

Ac2ThS5 ThS2

Computed at

2022-01-22 13:34:38.703965

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: agm003320643).

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 agm003320643
data_agm003320643
_cell_length_a     4.80448
_cell_length_b     4.80448
_cell_length_c     13.82387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.09699
_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 0.50000 0.00000 0.85524 1.00000
  Ac2 Ac 0.00000 0.50000 0.14476 1.00000
  Th1 Th 0.50000 0.00000 0.38054 1.00000
  Th2 Th 0.00000 0.50000 0.61946 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.25594 1.00000
  S3 S 0.50000 0.50000 0.26744 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.50000 0.50000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.74406 1.00000
  S7 S 0.50000 0.50000 0.73256 1.00000
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