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HoHf(CrS3)2

Alexandria ALEX

Alex-ID: agm004960071 · Space group: R3 (#146)

Basic Information

Formula
HoHf(CrS3)2
Alex-ID
agm004960071
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
203.57
ų
Cell a
6.3664
Å
Cell b
6.3665
Å
Cell c
6.8662
Å
α angle
62.37
°
β angle
62.37
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHf(CrS3)2
Ho
1.00 · 10.0%
Hf
1.00 · 10.0%
Cr
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-1.5960
eV/atom
Corrected total energy
-74.5035
eV
Raw total energy
-70.5227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.1325
Total magnetisation
7.0030
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ho2S3 Cr2S3 HfS2 Ho(Cr3S4)2

Computed at

2022-08-02 21:48:57.087106

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: agm004960071).

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 agm004960071
data_agm004960071
_cell_length_a     6.36638
_cell_length_b     6.36650
_cell_length_c     6.86624
_cell_angle_alpha  62.37226
_cell_angle_beta   62.37037
_cell_angle_gamma  60.01351
_cell_volume       203.56992
_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 0.81418 0.81410 0.55764 1.00000
  Hf1 Hf 0.32087 0.32080 0.03761 1.00000
  Cr1 Cr 0.51000 0.51007 0.46995 1.00000
  Cr2 Cr 0.00605 0.00609 0.98163 1.00000
  S1 S 0.61122 0.24453 0.23950 1.00000
  S2 S 0.24465 0.90470 0.23938 1.00000
  S3 S 0.90472 0.61121 0.23945 1.00000
  S4 S 0.37275 0.74002 0.75002 1.00000
  S5 S 0.73997 0.13729 0.74997 1.00000
  S6 S 0.13718 0.37279 0.75006 1.00000
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