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Cs3Tm3HfS8

Alexandria ALEX

Alex-ID: agm004696366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3Tm3HfS8
Alex-ID
agm004696366
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
441.84
ų
Cell a
7.8845
Å
Cell b
7.8849
Å
Cell c
9.3868
Å
α angle
114.86
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tm3HfS8
Cs
3.00 · 20.0%
Tm
3.00 · 20.0%
Hf
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.1654
eV/atom
Corrected total energy
-91.4372
eV
Raw total energy
-86.1295
eV

Electronic Structure

Indirect band gap
1.8971
eV
Direct band gap
1.8971
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs2Tm2HfS6 Cs3Tm7S12 Cs2HfS3

Computed at

2023-02-20 00:28:13.312477

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: agm004696366).

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 agm004696366
data_agm004696366
_cell_length_a     7.88451
_cell_length_b     7.88488
_cell_length_c     9.38677
_cell_angle_alpha  114.86056
_cell_angle_beta   89.99984
_cell_angle_gamma  119.99884
_cell_volume       441.84189
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  S1 S 0.27384 0.54768 0.32167 1.00000
  S2 S 0.72616 0.45232 0.67833 1.00000
  S3 S 0.78320 0.56641 0.32633 1.00000
  S4 S 0.21680 0.43359 0.67367 1.00000
  S5 S 0.78324 0.04295 0.32636 1.00000
  S6 S 0.21676 0.95705 0.67364 1.00000
  S7 S 0.25971 0.04295 0.32636 1.00000
  S8 S 0.74029 0.95705 0.67364 1.00000
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