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Th4TcIrS2

Alexandria ALEX

Alex-ID: agm004860331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4TcIrS2
Alex-ID
agm004860331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
205.80
ų
Cell a
4.0700
Å
Cell b
7.5516
Å
Cell c
7.0485
Å
α angle
71.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4TcIrS2
Th
4.00 · 50.0%
Tc
1.00 · 12.5%
Ir
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-1.2830
eV/atom
Corrected total energy
-67.4351
eV
Raw total energy
-66.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
2.9261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th4IrS3 ThTc2 Th7Tc3 ThIr

Computed at

2022-07-19 13:48:29.275327

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: agm004860331).

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 agm004860331
data_agm004860331
_cell_length_a     4.06999
_cell_length_b     7.55158
_cell_length_c     7.04845
_cell_angle_alpha  71.80126
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       205.79695
_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
  Th1 Th 0.00000 0.72372 0.75391 1.00000
  Th2 Th 1.00000 0.27628 0.24608 1.00000
  Th3 Th 0.50000 0.72780 0.26190 1.00000
  Th4 Th 0.50000 0.27220 0.73810 1.00000
  Tc1 Tc 0.00000 0.49999 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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