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Tb2ZrMnS6

Alexandria ALEX

Alex-ID: agm004959909 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Tb2ZrMnS6
Alex-ID
agm004959909
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
231.53
ų
Cell a
6.6988
Å
Cell b
6.6990
Å
Cell c
7.1031
Å
α angle
61.87
°
β angle
61.86
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZrMnS6
Tb
2.00 · 20.0%
Zr
1.00 · 10.0%
Mn
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-1.9585
eV/atom
Corrected total energy
-71.3320
eV
Raw total energy
-67.3512
eV

Electronic Structure

Indirect band gap
1.0489
eV
Direct band gap
1.1551
eV
DOS at Fermi level
-0.0069
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tb2ZrS5 MnS

Computed at

2022-08-03 00:33:41.619814

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: agm004959909).

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 agm004959909
data_agm004959909
_cell_length_a     6.69882
_cell_length_b     6.69899
_cell_length_c     7.10312
_cell_angle_alpha  61.86658
_cell_angle_beta   61.86346
_cell_angle_gamma  59.99478
_cell_volume       231.53026
_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 0.51889 0.51886 0.44343 1.00000
  Tb2 Tb 0.02137 0.02141 0.93583 1.00000
  Zr1 Zr 0.82078 0.82076 0.53768 1.00000
  Mn1 Mn 0.31595 0.31594 0.05214 1.00000
  S1 S 0.59810 0.20335 0.25516 1.00000
  S2 S 0.20328 0.94337 0.25519 1.00000
  S3 S 0.94341 0.59812 0.25517 1.00000
  S4 S 0.45068 0.69723 0.76015 1.00000
  S5 S 0.69717 0.09191 0.76023 1.00000
  S6 S 0.09197 0.45065 0.76022 1.00000
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