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Tb3HfS20

Alexandria ALEX

Alex-ID: agm008244123 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Tb3HfS20
Alex-ID
agm008244123
Elements
3
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
680.99
ų
Cell a
3.8769
Å
Cell b
8.8789
Å
Cell c
20.7363
Å
α angle
82.98
°
β angle
94.75
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3HfS20
Tb
3.00 · 12.5%
Hf
1.00 · 4.2%
S
20.00 · 83.3%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-1.2513
eV/atom
Corrected total energy
-136.4313
eV
Raw total energy
-123.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C20_4_spg1

Decomposition

HfS3 TbS18 Tb10S19

Computed at

2024-04-24 11:52:51.457074

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: agm008244123).

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 agm008244123
data_agm008244123
_cell_length_a     3.87693
_cell_length_b     8.87889
_cell_length_c     20.73634
_cell_angle_alpha  82.98176
_cell_angle_beta   94.74575
_cell_angle_gamma  105.73389
_cell_volume       680.99066
_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 0.66896 0.52820 0.47790 1.00000
  Tb2 Tb 0.13719 0.40264 0.78011 1.00000
  Tb3 Tb 0.32760 0.30976 0.22348 1.00000
  Hf1 Hf 0.39949 0.73967 0.00623 1.00000
  S1 S 0.01403 0.93137 0.95928 1.00000
  S2 S 0.23424 0.68457 0.40444 1.00000
  S3 S 0.57946 0.25971 0.85803 1.00000
  S4 S 0.69875 0.09115 0.25583 1.00000
  S5 S 0.99968 0.88387 0.06156 1.00000
  S6 S 0.31042 0.74137 0.50053 1.00000
  S7 S 0.49639 0.18506 0.76470 1.00000
  S8 S 0.71840 0.17477 0.15666 1.00000
  S9 S 0.76329 0.64761 0.75167 1.00000
  S10 S 0.99134 0.53651 0.25677 1.00000
  S11 S 0.71689 0.53052 0.98493 1.00000
  S12 S 0.02989 0.27747 0.50164 1.00000
  S13 S 0.43554 0.61488 0.89823 1.00000
  S14 S 0.99985 0.20777 0.40994 1.00000
  S15 S 0.75419 0.76850 0.83048 1.00000
  S16 S 0.43180 0.34090 0.36438 1.00000
  S17 S 0.28675 0.55355 0.11256 1.00000
  S18 S 0.06060 0.37809 0.64456 1.00000
  S19 S 0.73771 0.51948 0.61563 1.00000
  S20 S 0.20756 0.69257 0.18047 1.00000
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