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HoTmS3

Alexandria ALEX

Alex-ID: agm003710161 · Space group: P2_1/m (#11)

Basic Information

Formula
HoTmS3
Alex-ID
agm003710161
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.43
ų
Cell a
3.8455
Å
Cell b
7.6794
Å
Cell c
7.6931
Å
α angle
94.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTmS3
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-2.4327
eV/atom
Corrected total energy
-67.1914
eV
Raw total energy
-63.2106
eV

Electronic Structure

Indirect band gap
1.0921
eV
Direct band gap
1.1040
eV
DOS at Fermi level
-0.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5139_spg11

Decomposition

Ho2S3 Tm2S3

Computed at

2022-04-18 00:38:07.412748

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: agm003710161).

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 agm003710161
data_agm003710161
_cell_length_a     3.84554
_cell_length_b     7.67937
_cell_length_c     7.69308
_cell_angle_alpha  94.68517
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       226.42789
_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 0.25000 0.38181 0.23025 1.00000
  Ho2 Ho 0.75000 0.61819 0.76975 1.00000
  Tm1 Tm 0.25001 0.85403 0.31912 1.00000
  Tm2 Tm 0.74999 0.14597 0.68088 1.00000
  S1 S 0.75001 0.62189 0.38676 1.00000
  S2 S 0.24999 0.37811 0.61324 1.00000
  S3 S 0.74999 0.32100 0.98195 1.00000
  S4 S 0.25000 0.89675 0.67916 1.00000
  S5 S 0.25001 0.67900 0.01805 1.00000
  S6 S 0.75000 0.10325 0.32084 1.00000
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