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Tb3Y(HoS3)2

Alexandria ALEX

Alex-ID: agm033553584 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y(HoS3)2
Alex-ID
agm033553584
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.76
ų
Cell a
8.7397
Å
Cell b
8.7397
Å
Cell c
7.8273
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y(HoS3)2
Tb
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.3303
eV/atom
Corrected total energy
-82.2459
eV
Raw total energy
-78.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.5810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb2Y3S5 TbHo4S5 Tb4HoS5

Computed at

2025-01-25 07:36:10

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: agm033553584).

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 agm033553584
data_agm033553584
_cell_length_a     8.73967
_cell_length_b     8.73967
_cell_length_c     7.82734
_cell_angle_alpha  77.05258
_cell_angle_beta   102.94742
_cell_angle_gamma  154.14286
_cell_volume       253.76329
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83390 0.16610 0.16611 1.00000
  Tb3 Tb 0.16610 0.83390 0.83389 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.16656 0.83344 0.33247 1.00000
  Ho2 Ho 0.83344 0.16656 0.66753 1.00000
  S1 S 0.66738 0.33262 0.58087 1.00000
  S2 S 0.33303 0.66697 0.91361 1.00000
  S3 S 0.33262 0.66738 0.41913 1.00000
  S4 S 0.99875 0.00125 0.74850 1.00000
  S5 S 0.00125 0.99875 0.25150 1.00000
  S6 S 0.66697 0.33303 0.08639 1.00000
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