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Ho2Tm3ScS6

Alexandria ALEX

Alex-ID: agm044866418 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm3ScS6
Alex-ID
agm044866418
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.03
ų
Cell a
8.5632
Å
Cell b
8.5632
Å
Cell c
7.6735
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm3ScS6
Ho
2.00 · 16.7%
Tm
3.00 · 25.0%
Sc
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-2.2632
eV/atom
Corrected total energy
-80.8260
eV
Raw total energy
-76.8453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
5.8515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

HoTm4S5 Ho4TmS5 ScS

Computed at

2025-02-13 09:51:52

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: agm044866418).

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 agm044866418
data_agm044866418
_cell_length_a     8.56317
_cell_length_b     8.56317
_cell_length_c     7.67346
_cell_angle_alpha  76.98951
_cell_angle_beta   103.01049
_cell_angle_gamma  154.11183
_cell_volume       239.03021
_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 0.16776 0.83224 0.33560 1.00000
  Ho2 Ho 0.83224 0.16776 0.66440 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83366 0.16634 0.16829 1.00000
  Tm3 Tm 0.16634 0.83366 0.83171 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66262 0.33738 0.58416 1.00000
  S2 S 0.33355 0.66645 0.91936 1.00000
  S3 S 0.33738 0.66262 0.41584 1.00000
  S4 S 0.00028 0.99972 0.74435 1.00000
  S5 S 0.99972 0.00028 0.25565 1.00000
  S6 S 0.66645 0.33355 0.08064 1.00000
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