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Tm2ZnS

Alexandria ALEX

Alex-ID: agm005673129 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm2ZnS
Alex-ID
agm005673129
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.83
ų
Cell a
4.0533
Å
Cell b
3.8272
Å
Cell c
11.1768
Å
α angle
99.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnS
Tm
4.00 · 50.0%
Zn
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3086
eV/atom
Corrected total energy
-39.1665
eV
Raw total energy
-37.8395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
4.6235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Tm2ZnS

Computed at

2023-07-13 15:27:02.963369

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: agm005673129).

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 agm005673129
data_agm005673129
_cell_length_a     4.05334
_cell_length_b     3.82721
_cell_length_c     11.17679
_cell_angle_alpha  99.85832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.82518
_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 0.75000 0.68387 0.36774 1.00000
  Tm2 Tm 0.25000 0.31613 0.63226 1.00000
  Tm3 Tm 0.75000 0.92722 0.85445 1.00000
  Tm4 Tm 0.25000 0.07278 0.14555 1.00000
  Zn1 Zn 0.25000 0.46111 0.92222 1.00000
  Zn2 Zn 0.75000 0.53889 0.07778 1.00000
  S1 S 0.25000 0.19441 0.38882 1.00000
  S2 S 0.75000 0.80559 0.61118 1.00000
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