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Ca2Ho2S5

Alexandria ALEX

Alex-ID: agm008956754 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ho2S5
Alex-ID
agm008956754
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.68
ų
Cell a
7.1001
Å
Cell b
7.1001
Å
Cell c
9.7890
Å
α angle
60.23
°
β angle
60.23
°
γ angle
32.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ho2S5
Ca
2.00 · 22.2%
Ho
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.4848
eV/atom
Corrected total energy
-56.1616
eV
Raw total energy
-52.8443
eV

Electronic Structure

Indirect band gap
2.1265
eV
Direct band gap
2.2930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Ho2S3 CaS

Computed at

2024-03-08 06:26:56.896245

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: agm008956754).

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 agm008956754
data_agm008956754
_cell_length_a     7.10013
_cell_length_b     7.10013
_cell_length_c     9.78897
_cell_angle_alpha  60.22798
_cell_angle_beta   60.22798
_cell_angle_gamma  32.45938
_cell_volume       226.68379
_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 0.59475 0.59475 0.11590 1.00000
  Ca2 Ca 0.40525 0.40525 0.88410 1.00000
  Ho1 Ho 0.20904 0.20904 0.69665 1.00000
  Ho2 Ho 0.79096 0.79096 0.30335 1.00000
  S1 S 0.38139 0.38139 0.39126 1.00000
  S2 S 0.61861 0.61861 0.60874 1.00000
  S3 S 0.20770 0.20770 0.19434 1.00000
  S4 S 0.79230 0.79230 0.80566 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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