Tb7ZnS5

Alexandria ALEX

Alex-ID: agm006080697 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Tb7ZnS5

Alex-ID

agm006080697

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

599.24

Å³

Cell a

3.9247

Cell b

6.7637

Cell c

23.5887

α angle

90.05

β angle

90.00

γ angle

106.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb7ZnS5

14.00 · 53.8%

2.00 · 7.7%

10.00 · 38.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8662

eV/atom

Corrected total energy

-157.2047

Raw total energy

-150.5701

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0156

DOS at Fermi level

11.8004

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB5C7_8_spg8

Decomposition

Tb7ZnS5

Computed at

2023-08-08 02:23:47.720232

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: agm006080697).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006080697
data_agm006080697
_cell_length_a     3.92472
_cell_length_b     6.76371
_cell_length_c     23.58869
_cell_angle_alpha  90.04865
_cell_angle_beta   90.00000
_cell_angle_gamma  106.86581
_cell_volume       599.24412
_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
  Tb1 Tb 0.47167 0.94333 0.24990 1.00000
  Tb2 Tb 0.52892 0.05783 0.75008 1.00000
  Tb3 Tb 0.63683 0.27367 0.03636 1.00000
  Tb4 Tb 0.36383 0.72765 0.96368 1.00000
  Tb5 Tb 0.36391 0.72782 0.53634 1.00000
  Tb6 Tb 0.63657 0.27315 0.46363 1.00000
  Tb7 Tb 0.18318 0.36637 0.17519 1.00000
  Tb8 Tb 0.81744 0.63488 0.82483 1.00000
  Tb9 Tb 0.81816 0.63632 0.67501 1.00000
  Tb10 Tb 0.18234 0.36469 0.32496 1.00000
  Tb11 Tb 0.91160 0.82320 0.10854 1.00000
  Tb12 Tb 0.08903 0.17806 0.89149 1.00000
  Tb13 Tb 0.08951 0.17902 0.60866 1.00000
  Tb14 Tb 0.91097 0.82193 0.39129 1.00000
  Zn1 Zn 0.79811 0.59622 0.25041 1.00000
  Zn2 Zn 0.20250 0.40501 0.74962 1.00000
  S1 S 0.00033 0.00065 0.00002 1.00000
  S2 S 0.72587 0.45174 0.92954 1.00000
  S3 S 0.27478 0.54956 0.07049 1.00000
  S4 S 0.54702 0.09404 0.35886 1.00000
  S5 S 0.45348 0.90696 0.64112 1.00000
  S6 S 0.00023 0.00047 0.49998 1.00000
  S7 S 0.27446 0.54893 0.42957 1.00000
  S8 S 0.72602 0.45205 0.57040 1.00000
  S9 S 0.45292 0.90584 0.85885 1.00000
  S10 S 0.54772 0.09543 0.14117 1.00000

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