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NaCoTcS3

Alexandria ALEX

Alex-ID: agm005035320 · Space group: P2_1/m (#11)

Basic Information

Formula
NaCoTcS3
Alex-ID
agm005035320
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.32
ų
Cell a
3.4820
Å
Cell b
7.6199
Å
Cell c
8.6242
Å
α angle
110.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoTcS3
Na
2.00 · 16.7%
Co
2.00 · 16.7%
Tc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.9536
eV/atom
Corrected total energy
-73.8251
eV
Raw total energy
-69.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
3.2836
Total magnetisation
1.5544
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

Co9S8 Na(Tc3S4)2 Na2S TcS2

Computed at

2022-07-06 06:18:45.190705

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: agm005035320).

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 agm005035320
data_agm005035320
_cell_length_a     3.48200
_cell_length_b     7.61989
_cell_length_c     8.62422
_cell_angle_alpha  110.50908
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.31871
_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
  Na1 Na 0.75000 0.76516 0.74752 1.00000
  Na2 Na 0.25000 0.23484 0.25248 1.00000
  Co1 Co 0.25000 0.08853 0.60353 1.00000
  Co2 Co 0.75000 0.91147 0.39647 1.00000
  Tc1 Tc 0.25000 0.69961 0.17468 1.00000
  Tc2 Tc 0.75000 0.30039 0.82532 1.00000
  S1 S 0.25000 0.77652 0.46195 1.00000
  S2 S 0.75000 0.89966 0.13921 1.00000
  S3 S 0.75000 0.45666 0.13583 1.00000
  S4 S 0.75000 0.22348 0.53805 1.00000
  S5 S 0.25000 0.54334 0.86417 1.00000
  S6 S 0.25000 0.10034 0.86079 1.00000
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