Ca(Tm2S3)2

Alexandria ALEX

Alex-ID: agm006080098 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Ca(Tm2S3)2

Alex-ID

agm006080098

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

483.23

Å³

Cell a

3.8391

Cell b

6.6452

Cell c

19.7850

α angle

90.00

β angle

90.00

γ angle

106.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(Tm2S3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0327

eV/atom

Formation energy

-2.4025

eV/atom

Corrected total energy

-142.1598

Raw total energy

-134.1983

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0750

DOS at Fermi level

6.2133

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Tm3S4 Tm5S6 CaS

Computed at

2023-10-09 00:51:52

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: agm006080098).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006080098
data_agm006080098
_cell_length_a     3.83914
_cell_length_b     6.64516
_cell_length_c     19.78503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.79017
_cell_volume       483.23187
_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
  Ca1 Ca 0.65648 0.31297 0.25000 1.00000
  Ca2 Ca 0.34352 0.68703 0.75000 1.00000
  Tm1 Tm 0.86275 0.72550 0.54066 1.00000
  Tm2 Tm 0.40579 0.81158 0.13001 1.00000
  Tm3 Tm 0.13725 0.27450 0.45934 1.00000
  Tm4 Tm 0.59421 0.18842 0.86999 1.00000
  Tm5 Tm 0.86275 0.72550 0.95934 1.00000
  Tm6 Tm 0.13725 0.27450 0.04066 1.00000
  Tm7 Tm 0.59421 0.18842 0.63001 1.00000
  Tm8 Tm 0.40579 0.81158 0.36999 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.04437 0.08875 0.33741 1.00000
  S4 S 0.95563 0.91125 0.66259 1.00000
  S5 S 0.95563 0.91125 0.83741 1.00000
  S6 S 0.04437 0.08875 0.16259 1.00000
  S7 S 0.77020 0.54039 0.41433 1.00000
  S8 S 0.22980 0.45961 0.58567 1.00000
  S9 S 0.22980 0.45961 0.91433 1.00000
  S10 S 0.77020 0.54039 0.08567 1.00000
  S11 S 0.31453 0.62906 0.25000 1.00000
  S12 S 0.68547 0.37094 0.75000 1.00000

Get direct link