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Ho6Tm8S

Alexandria ALEX

Alex-ID: agm072148469 · Space group: R-3 (#148)

Basic Information

Formula
Ho6Tm8S
Alex-ID
agm072148469
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
449.62
ų
Cell a
7.9702
Å
Cell b
7.9702
Å
Cell c
7.9702
Å
α angle
72.76
°
β angle
72.76
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm8S
Ho
6.00 · 40.0%
Tm
8.00 · 53.3%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-71.0191
eV
Raw total energy
-70.3557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
21.3222
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

HoTm2 Ho7Tm2 Ho6S5

Computed at

2024-10-07 09:02:37.358219

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: agm072148469).

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 agm072148469
data_agm072148469
_cell_length_a     7.97025
_cell_length_b     7.97025
_cell_length_c     7.97025
_cell_angle_alpha  72.76233
_cell_angle_beta   72.76233
_cell_angle_gamma  72.76233
_cell_volume       449.61855
_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 0.81968 0.53337 0.39681 1.00000
  Ho2 Ho 0.53337 0.39681 0.81968 1.00000
  Ho3 Ho 0.39681 0.81968 0.53337 1.00000
  Ho4 Ho 0.18032 0.46663 0.60319 1.00000
  Ho5 Ho 0.46663 0.60319 0.18032 1.00000
  Ho6 Ho 0.60319 0.18032 0.46663 1.00000
  Tm1 Tm 0.74679 0.74679 0.74679 1.00000
  Tm2 Tm 0.25321 0.25321 0.25321 1.00000
  Tm3 Tm 0.11409 0.66554 0.95949 1.00000
  Tm4 Tm 0.66554 0.95949 0.11409 1.00000
  Tm5 Tm 0.95949 0.11409 0.66554 1.00000
  Tm6 Tm 0.88591 0.33446 0.04051 1.00000
  Tm7 Tm 0.33446 0.04051 0.88591 1.00000
  Tm8 Tm 0.04051 0.88591 0.33446 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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