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Ho2Tm3S4

Alexandria ALEX

Alex-ID: agm005693708 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho2Tm3S4
Alex-ID
agm005693708
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
197.73
ų
Cell a
3.8103
Å
Cell b
3.8103
Å
Cell c
15.7260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm3S4
Ho
2.00 · 22.2%
Tm
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.0237
eV/atom
Corrected total energy
-57.2944
eV
Raw total energy
-54.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5835
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ho4TmS5 HoTm4S5 HoTm17

Computed at

2023-07-03 12:17:27.827944

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: agm005693708).

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 agm005693708
data_agm005693708
_cell_length_a     3.81031
_cell_length_b     3.81031
_cell_length_c     15.72602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.72875
_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 0.66667 0.33333 0.79398 1.00000
  Ho2 Ho 0.33333 0.66667 0.20602 1.00000
  Tm1 Tm 0.66667 0.33333 0.41177 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33333 0.66667 0.58823 1.00000
  S1 S 0.33333 0.66667 0.89916 1.00000
  S2 S 0.00000 0.00000 0.30796 1.00000
  S3 S 0.00000 0.00000 0.69204 1.00000
  S4 S 0.66667 0.33333 0.10084 1.00000
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