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Tm2InCuS5

Alexandria ALEX

Alex-ID: agm005157730 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tm2InCuS5
Alex-ID
agm005157730
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
349.44
ų
Cell a
3.7880
Å
Cell b
8.2677
Å
Cell c
11.4628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2InCuS5
Tm
4.00 · 22.2%
In
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-1.6020
eV/atom
Corrected total energy
-101.8560
eV
Raw total energy
-95.2214
eV

Electronic Structure

Indirect band gap
0.3363
eV
Direct band gap
0.3617
eV
DOS at Fermi level
0.2652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

InCuS2 Tm2S3

Computed at

2023-01-19 13:53:02.127380

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: agm005157730).

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 agm005157730
data_agm005157730
_cell_length_a     3.78797
_cell_length_b     8.26774
_cell_length_c     11.46278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24300
_cell_volume       349.44423
_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 0.87964 0.75929 0.79636 1.00000
  Tm2 Tm 0.11231 0.22462 0.68326 1.00000
  Tm3 Tm 0.12036 0.24071 0.29636 1.00000
  Tm4 Tm 0.88769 0.77538 0.18326 1.00000
  In1 In 0.80893 0.61787 0.49785 1.00000
  In2 In 0.19107 0.38213 0.99785 1.00000
  Cu1 Cu 0.50052 0.00105 0.98433 1.00000
  Cu2 Cu 0.49948 0.99895 0.48433 1.00000
  S1 S 0.35384 0.70768 0.00028 1.00000
  S2 S 0.70137 0.40273 0.83761 1.00000
  S3 S 0.50487 0.00973 0.78787 1.00000
  S4 S 0.28912 0.57824 0.66486 1.00000
  S5 S 0.95734 0.91467 0.57156 1.00000
  S6 S 0.64616 0.29232 0.50028 1.00000
  S7 S 0.29863 0.59727 0.33761 1.00000
  S8 S 0.49513 0.99027 0.28787 1.00000
  S9 S 0.71088 0.42176 0.16486 1.00000
  S10 S 0.04266 0.08533 0.07156 1.00000
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