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Ho(CrS2)2

Alexandria ALEX

Alex-ID: agm096513201 · Space group: P2/m (#10)

Basic Information

Formula
Ho(CrS2)2
Alex-ID
agm096513201
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
138.17
ų
Cell a
6.2681
Å
Cell b
3.6085
Å
Cell c
6.1102
Å
α angle
90.00
°
β angle
91.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(CrS2)2
Ho
1.00 · 14.3%
Cr
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-1.4545
eV/atom
Corrected total energy
-50.5165
eV
Raw total energy
-47.8627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
3.7964
Total magnetisation
6.1822
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Ho(Cr3S4)2 Cr2S3 Ho2S3

Computed at

2025-04-11 13:07:26

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: agm096513201).

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 agm096513201
data_agm096513201
_cell_length_a     6.26813
_cell_length_b     3.60853
_cell_length_c     6.11018
_cell_angle_alpha  90.00000
_cell_angle_beta   91.36629
_cell_angle_gamma  90.00000
_cell_volume       138.16534
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  S1 S 0.71946 0.50000 0.16516 1.00000
  S2 S 0.70273 0.00000 0.67041 1.00000
  S3 S 0.29727 0.00000 0.32959 1.00000
  S4 S 0.28054 0.50000 0.83484 1.00000
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