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CsTc2AsS

Alexandria ALEX

Alex-ID: agm005010467 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsTc2AsS
Alex-ID
agm005010467
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
249.85
ų
Cell a
3.9943
Å
Cell b
8.2621
Å
Cell c
7.7921
Å
α angle
103.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTc2AsS
Cs
2.00 · 20.0%
Tc
4.00 · 40.0%
As
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-0.5024
eV/atom
Corrected total energy
-65.7548
eV
Raw total energy
-64.4279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
6.3053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

Tc2As3 Cs5Tc3S7 Cs2S Tc

Computed at

2022-08-05 01:52:07.757017

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: agm005010467).

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 agm005010467
data_agm005010467
_cell_length_a     3.99425
_cell_length_b     8.26209
_cell_length_c     7.79211
_cell_angle_alpha  103.67827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.85330
_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
  Cs1 Cs 0.25000 0.05019 0.74378 1.00000
  Cs2 Cs 0.75000 0.94981 0.25622 1.00000
  Tc1 Tc 0.75000 0.50239 0.37671 1.00000
  Tc2 Tc 0.25000 0.49761 0.62329 1.00000
  Tc3 Tc 0.75000 0.50269 0.87615 1.00000
  Tc4 Tc 0.25000 0.49731 0.12385 1.00000
  As1 As 0.25000 0.69502 0.92283 1.00000
  As2 As 0.75000 0.30498 0.07717 1.00000
  S1 S 0.25000 0.66275 0.41286 1.00000
  S2 S 0.75000 0.33725 0.58714 1.00000
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