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Tm4CrS6

Alexandria ALEX

Alex-ID: agm013069986 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm4CrS6
Alex-ID
agm013069986
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
469.77
ų
Cell a
6.5685
Å
Cell b
6.5685
Å
Cell c
19.7225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CrS6
Tm
8.00 · 36.4%
Cr
2.00 · 9.1%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
-2.0376
eV/atom
Corrected total energy
-149.3755
eV
Raw total energy
-141.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.7195
Total magnetisation
9.0393
μB

Additional Information

Prototype ID

AB4C6_303_spg63

Decomposition

Tm2S3 Cr

Computed at

2024-06-27 21:44:33.870193

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: agm013069986).

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 agm013069986
data_agm013069986
_cell_length_a     6.56848
_cell_length_b     6.56848
_cell_length_c     19.72250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.49060
_cell_volume       469.77350
_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
  Tm1 Tm 0.63404 0.36596 0.04423 1.00000
  Tm2 Tm 0.09423 0.90577 0.63765 1.00000
  Tm3 Tm 0.36596 0.63404 0.95577 1.00000
  Tm4 Tm 0.90577 0.09423 0.36235 1.00000
  Tm5 Tm 0.63404 0.36596 0.45577 1.00000
  Tm6 Tm 0.36596 0.63404 0.54423 1.00000
  Tm7 Tm 0.90577 0.09423 0.13765 1.00000
  Tm8 Tm 0.09423 0.90577 0.86235 1.00000
  Cr1 Cr 0.84779 0.15221 0.75000 1.00000
  Cr2 Cr 0.15221 0.84779 0.25000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.45254 0.54746 0.83345 1.00000
  S4 S 0.54746 0.45254 0.16655 1.00000
  S5 S 0.54746 0.45254 0.33345 1.00000
  S6 S 0.45254 0.54746 0.66655 1.00000
  S7 S 0.72400 0.27600 0.91796 1.00000
  S8 S 0.27600 0.72400 0.08204 1.00000
  S9 S 0.27600 0.72400 0.41796 1.00000
  S10 S 0.72400 0.27600 0.58204 1.00000
  S11 S 0.21043 0.78957 0.75000 1.00000
  S12 S 0.78957 0.21043 0.25000 1.00000
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