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Ho2Tm(SeS)2

Alexandria ALEX

Alex-ID: agm026453179 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm(SeS)2
Alex-ID
agm026453179
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.21
ų
Cell a
6.9476
Å
Cell b
6.9476
Å
Cell c
6.8833
Å
α angle
76.82
°
β angle
103.18
°
γ angle
146.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm(SeS)2
Ho
2.00 · 28.6%
Tm
1.00 · 14.3%
Se
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.1517
eV/atom
Corrected total energy
-43.9268
eV
Raw total energy
-42.5999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_44_spg12

Decomposition

Ho5S6 Ho2Se3 Tm2Se3

Computed at

2025-03-13 01:10:05

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: agm026453179).

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 agm026453179
data_agm026453179
_cell_length_a     6.94756
_cell_length_b     6.94756
_cell_length_c     6.88335
_cell_angle_alpha  76.82262
_cell_angle_beta   103.17738
_cell_angle_gamma  146.47721
_cell_volume       178.21445
_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 0.74558 0.25442 0.23769 1.00000
  Ho2 Ho 0.25442 0.74558 0.76231 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.11750 0.88250 0.36163 1.00000
  Se2 Se 0.88250 0.11750 0.63837 1.00000
  S1 S 0.63620 0.36380 0.85545 1.00000
  S2 S 0.36380 0.63620 0.14455 1.00000
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