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Ho2InCuS5

Alexandria ALEX

Alex-ID: agm005157736 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ho2InCuS5
Alex-ID
agm005157736
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
354.09
ų
Cell a
3.8088
Å
Cell b
8.3170
Å
Cell c
11.4830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2InCuS5
Ho
4.00 · 22.2%
In
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-1.6273
eV/atom
Corrected total energy
-102.7382
eV
Raw total energy
-96.1036
eV

Electronic Structure

Indirect band gap
0.3423
eV
Direct band gap
0.3475
eV
DOS at Fermi level
0.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

InCuS2 Ho2S3

Computed at

2023-01-19 13:53:38.618793

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: agm005157736).

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 agm005157736
data_agm005157736
_cell_length_a     3.80878
_cell_length_b     8.31702
_cell_length_c     11.48300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.23674
_cell_volume       354.09073
_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 0.87951 0.75903 0.79781 1.00000
  Ho2 Ho 0.11200 0.22401 0.68383 1.00000
  Ho3 Ho 0.12049 0.24097 0.29781 1.00000
  Ho4 Ho 0.88800 0.77599 0.18383 1.00000
  In1 In 0.80874 0.61749 0.49859 1.00000
  In2 In 0.19126 0.38251 0.99859 1.00000
  Cu1 Cu 0.50016 0.00032 0.98441 1.00000
  Cu2 Cu 0.49984 0.99968 0.48441 1.00000
  S1 S 0.35375 0.70750 0.99907 1.00000
  S2 S 0.70100 0.40199 0.83856 1.00000
  S3 S 0.50469 0.00938 0.78781 1.00000
  S4 S 0.28892 0.57784 0.66391 1.00000
  S5 S 0.95724 0.91448 0.56997 1.00000
  S6 S 0.64625 0.29250 0.49907 1.00000
  S7 S 0.29900 0.59801 0.33856 1.00000
  S8 S 0.49531 0.99062 0.28781 1.00000
  S9 S 0.71108 0.42216 0.16391 1.00000
  S10 S 0.04276 0.08552 0.06997 1.00000
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