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Ho(Tm3S4)2

Alexandria ALEX

Alex-ID: agm006052425 · Space group: Fm-3m (#225)

Basic Information

Formula
Ho(Tm3S4)2
Alex-ID
agm006052425
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
319.63
ų
Cell a
7.6746
Å
Cell b
7.6746
Å
Cell c
7.6746
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Tm3S4)2
Ho
1.00 · 6.7%
Tm
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.3678
eV/atom
Corrected total energy
-99.9443
eV
Raw total energy
-94.6366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Ho4TmS5 HoTm4S5 Tm5S6

Computed at

2023-08-31 15:23:41.949786

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: agm006052425).

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 agm006052425
data_agm006052425
_cell_length_a     7.67461
_cell_length_b     7.67461
_cell_length_c     7.67461
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       319.63458
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Tm5 Tm 0.00000 0.50000 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  S1 S 0.75000 0.75000 0.75000 1.00000
  S2 S 0.25000 0.25000 0.25000 1.00000
  S3 S 0.74707 0.25293 0.25293 1.00000
  S4 S 0.25293 0.74707 0.74707 1.00000
  S5 S 0.25293 0.25293 0.74707 1.00000
  S6 S 0.74707 0.74707 0.25293 1.00000
  S7 S 0.74707 0.25293 0.74707 1.00000
  S8 S 0.25293 0.74707 0.25293 1.00000
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