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Ho2Tm2S5

Alexandria ALEX

Alex-ID: agm008985339 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm2S5
Alex-ID
agm008985339
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.47
ų
Cell a
6.6799
Å
Cell b
6.6799
Å
Cell c
9.5827
Å
α angle
61.20
°
β angle
118.80
°
γ angle
146.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm2S5
Ho
2.00 · 22.2%
Tm
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.4099
eV/atom
Corrected total energy
-60.4266
eV
Raw total energy
-57.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1126
eV
DOS at Fermi level
3.1079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Tm3S4 Ho2(TmS2)3 Ho5S6

Computed at

2025-01-22 00:28:20

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: agm008985339).

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 agm008985339
data_agm008985339
_cell_length_a     6.67993
_cell_length_b     6.67993
_cell_length_c     9.58265
_cell_angle_alpha  61.20194
_cell_angle_beta   118.79806
_cell_angle_gamma  146.21016
_cell_volume       205.46820
_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
  Ho1 Ho 0.79124 0.20876 0.19415 1.00000
  Ho2 Ho 0.20876 0.79124 0.80585 1.00000
  Tm1 Tm 0.40370 0.59630 0.60312 1.00000
  Tm2 Tm 0.59630 0.40370 0.39688 1.00000
  S1 S 0.60366 0.39634 0.89200 1.00000
  S2 S 0.39634 0.60366 0.10800 1.00000
  S3 S 0.80263 0.19737 0.69562 1.00000
  S4 S 0.19737 0.80263 0.30438 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
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