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Sr2TmCu5S6

Alexandria ALEX

Alex-ID: agm020232145 · Space group: C2/m (#12)

Basic Information

Formula
Sr2TmCu5S6
Alex-ID
agm020232145
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.79
ų
Cell a
6.9233
Å
Cell b
6.9233
Å
Cell c
10.2750
Å
α angle
86.30
°
β angle
93.70
°
γ angle
146.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TmCu5S6
Sr
2.00 · 14.3%
Tm
1.00 · 7.1%
Cu
5.00 · 35.7%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.3489
eV/atom
Corrected total energy
-72.3002
eV
Raw total energy
-68.3194
eV

Electronic Structure

Indirect band gap
0.8134
eV
Direct band gap
1.0985
eV
DOS at Fermi level
-0.0229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D6_9_spg12

Decomposition

SrTmCuS3 SrS Cu3S2 Cu

Computed at

2024-11-27 06:21:22.159855

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: agm020232145).

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 agm020232145
data_agm020232145
_cell_length_a     6.92333
_cell_length_b     6.92333
_cell_length_c     10.27499
_cell_angle_alpha  86.30058
_cell_angle_beta   93.69942
_cell_angle_gamma  146.97723
_cell_volume       267.79339
_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
  Sr1 Sr 0.75400 0.24600 0.78493 1.00000
  Sr2 Sr 0.24600 0.75400 0.21507 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.97634 0.02366 0.24580 1.00000
  Cu2 Cu 0.02366 0.97634 0.75420 1.00000
  Cu3 Cu 0.62987 0.37013 0.47075 1.00000
  Cu4 Cu 0.37013 0.62987 0.52925 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.86811 0.13189 0.05588 1.00000
  S2 S 0.13189 0.86811 0.94412 1.00000
  S3 S 0.84639 0.15361 0.40961 1.00000
  S4 S 0.15361 0.84639 0.59039 1.00000
  S5 S 0.57690 0.42310 0.25199 1.00000
  S6 S 0.42310 0.57690 0.74801 1.00000
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