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CaHo3S4

Alexandria ALEX

Alex-ID: agm048203377 · Space group: P2/c (#13)

Basic Information

Formula
CaHo3S4
Alex-ID
agm048203377
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
338.27
ų
Cell a
6.7693
Å
Cell b
7.8095
Å
Cell c
6.7786
Å
α angle
90.00
°
β angle
109.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo3S4
Ca
2.00 · 12.5%
Ho
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-2.3419
eV/atom
Corrected total energy
-101.9655
eV
Raw total energy
-96.6578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1532_spg7

Decomposition

CaHo4S5 CaS

Computed at

2025-03-02 03:52:40

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: agm048203377).

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 agm048203377
data_agm048203377
_cell_length_a     6.76927
_cell_length_b     7.80948
_cell_length_c     6.77855
_cell_angle_alpha  90.00000
_cell_angle_beta   109.26830
_cell_angle_gamma  90.00000
_cell_volume       338.27169
_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
  Ca1 Ca 0.25000 0.12435 0.50000 1.00000
  Ca2 Ca 0.75000 0.87565 0.50000 1.00000
  Ho1 Ho 0.25000 0.62275 0.50000 1.00000
  Ho2 Ho 0.75000 0.37725 0.50000 1.00000
  Ho3 Ho 0.25000 0.37751 0.00000 1.00000
  Ho4 Ho 0.25000 0.87204 0.00000 1.00000
  Ho5 Ho 0.75000 0.62249 0.00000 1.00000
  Ho6 Ho 0.75000 0.12796 0.00000 1.00000
  S1 S 0.00021 0.37560 0.24854 1.00000
  S2 S 0.49873 0.12682 0.24685 1.00000
  S3 S 0.50021 0.62440 0.24854 1.00000
  S4 S 0.99873 0.87318 0.24685 1.00000
  S5 S 0.00127 0.12682 0.75315 1.00000
  S6 S 0.49979 0.37560 0.75146 1.00000
  S7 S 0.50127 0.87318 0.75315 1.00000
  S8 S 0.99979 0.62440 0.75146 1.00000
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