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Ho2Sc2Tl2S

Alexandria ALEX

Alex-ID: agm024000481 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Sc2Tl2S
Alex-ID
agm024000481
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.85
ų
Cell a
6.3570
Å
Cell b
6.3570
Å
Cell c
8.8200
Å
α angle
59.05
°
β angle
120.95
°
γ angle
145.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sc2Tl2S
Ho
2.00 · 28.6%
Sc
2.00 · 28.6%
Tl
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.8637
eV/atom
Corrected total energy
-36.7258
eV
Raw total energy
-36.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.8368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_50_spg2

Decomposition

Sc3TlS Ho5Tl3S Sc5Tl3S

Computed at

2025-03-07 20:12:45

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: agm024000481).

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 agm024000481
data_agm024000481
_cell_length_a     6.35704
_cell_length_b     6.35704
_cell_length_c     8.81999
_cell_angle_alpha  59.05087
_cell_angle_beta   120.94913
_cell_angle_gamma  145.56324
_cell_volume       169.85306
_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 0.09560 0.90440 0.85162 1.00000
  Ho2 Ho 0.90440 0.09560 0.14838 1.00000
  Sc1 Sc 0.65610 0.34390 0.55264 1.00000
  Sc2 Sc 0.34390 0.65610 0.44736 1.00000
  Tl1 Tl 0.63905 0.36095 0.17952 1.00000
  Tl2 Tl 0.36095 0.63905 0.82048 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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