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Ho2CdS4

Alexandria ALEX

Alex-ID: agm096183979 · Space group: Pm (#6)

Basic Information

Formula
Ho2CdS4
Alex-ID
agm096183979
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
185.27
ų
Cell a
3.9531
Å
Cell b
5.3545
Å
Cell c
8.7569
Å
α angle
88.26
°
β angle
90.03
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CdS4
Ho
2.00 · 28.6%
Cd
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-1.9587
eV/atom
Corrected total energy
-40.3011
eV
Raw total energy
-37.6472
eV

Electronic Structure

Indirect band gap
1.9545
eV
Direct band gap
1.9545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Ho2S3 CdS

Computed at

2025-04-11 13:17:11

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: agm096183979).

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 agm096183979
data_agm096183979
_cell_length_a     3.95311
_cell_length_b     5.35452
_cell_length_c     8.75687
_cell_angle_alpha  88.25628
_cell_angle_beta   90.03052
_cell_angle_gamma  89.97436
_cell_volume       185.27083
_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 0.42850 0.04101 0.15835 1.00000
  Ho2 Ho 0.92872 0.52768 0.41907 1.00000
  Cd1 Cd 0.42813 0.84043 0.79414 1.00000
  S1 S 0.42858 0.53665 0.19653 1.00000
  S2 S 0.92817 0.03679 0.93433 1.00000
  S3 S 0.92875 0.02895 0.37107 1.00000
  S4 S 0.42915 0.48849 0.62651 1.00000
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