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Tb2Ho3ErS6

Alexandria ALEX

Alex-ID: agm031296554 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho3ErS6
Alex-ID
agm031296554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.43
ų
Cell a
6.7509
Å
Cell b
6.7509
Å
Cell c
6.7450
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho3ErS6
Tb
2.00 · 16.7%
Ho
3.00 · 25.0%
Er
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.3173
eV/atom
Corrected total energy
-80.1358
eV
Raw total energy
-76.1550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.7716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbHo4S5 Tb2Er3S5 Tb4HoS5

Computed at

2025-01-07 03:14:33

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: agm031296554).

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 agm031296554
data_agm031296554
_cell_length_a     6.75091
_cell_length_b     6.75091
_cell_length_c     6.74503
_cell_angle_alpha  80.43982
_cell_angle_beta   99.56018
_cell_angle_gamma  59.77520
_cell_volume       250.42665
_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 0.33311 0.33311 0.00000 1.00000
  Tb2 Tb 0.66689 0.66689 0.00000 1.00000
  Ho1 Ho 0.16842 0.16842 0.50000 1.00000
  Ho2 Ho 0.83158 0.83158 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  S1 S 0.41361 0.91609 0.25162 1.00000
  S2 S 0.24541 0.75459 0.74713 1.00000
  S3 S 0.58639 0.08391 0.74838 1.00000
  S4 S 0.08391 0.58639 0.25162 1.00000
  S5 S 0.75459 0.24541 0.25287 1.00000
  S6 S 0.91609 0.41361 0.74838 1.00000
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